NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3158	3.166	0.0005	A	0.9595
3158	3.166	22.3	B	0.9595
3131	3.194	0.1218	A	0.9595
3130	3.195	101.7	B	0.9595
3124	3.201	0.1068	A	0.9595
3124	3.201	70.13	B	0.9595
3113	3.212	2.324	B	0.9595
3112	3.213	0.1035	A	0.9595
3110	3.216	0.2756	A	0.9595
3108	3.217	7.325	B	0.9595
3108	3.218	33.32	B	0.9595
3106	3.219	0.0099	A	0.9595
3103	3.222	0.0001	A	0.9595
3103	3.223	5.241	B	0.9595
3089	3.237	37.66	B	0.9595
3089	3.237	0.1727	A	0.9595
3084	3.243	0.1481	A	0.9595
3084	3.243	34.46	B	0.9595
3082	3.245	17.62	B	0.9595
3082	3.245	0.0001	A	0.9595
3076	3.251	0.0003	A	0.9595
3076	3.251	0.4319	B	0.9595
1583	6.319	0.4278	A	0.9523
1582	6.321	86.03	B	0.9523
1574	6.355	0.0422	A	0.9523
1566	6.386	0.0377	A	0.9523
1565	6.391	2.667	B	0.9523
1561	6.406	573.4	B	0.9523
1557	6.424	0.9364	A	0.9523
1555	6.432	792.5	B	0.9523
1546	6.467	566.8	B	0.9523
1544	6.475	0.0614	A	0.9523
1540	6.495	0	A	0.9523
1537	6.505	202.3	B	0.9523
1518	6.59	99.64	B	0.9523
1508	6.632	0.6228	A	0.9523
1491	6.708	0.124	A	0.9523
1490	6.711	57.98	B	0.9523
1478	6.764	1.067	A	0.9523
1477	6.77	37.13	B	0.9523
1469	6.805	24.32	B	0.9523
1460	6.848	28.17	B	0.9523
1455	6.871	0.0189	A	0.9523
1454	6.875	0.0838	A	0.9523
1446	6.916	13.12	B	0.9523
1444	6.928	1.591	A	0.9523
1429	6.997	65.13	B	0.9523
1428	7.005	0.6613	A	0.9523
1404	7.124	0.2202	A	0.9523
1397	7.161	0.5749	A	0.9523
1390	7.192	67.68	B	0.9523
1384	7.228	3.459	B	0.9523
1373	7.282	0.4257	A	0.9523
1361	7.345	142.7	B	0.9523
1352	7.399	0.1478	A	0.9523
1347	7.422	0.1331	A	0.9523
1345	7.435	131.7	B	0.9523
1332	7.508	83.24	B	0.9523
1330	7.519	0.7033	A	0.9523
1323	7.557	0.0227	A	0.9523
1319	7.58	12.52	B	0.9523
1313	7.617	112.3	B	0.9523
1310	7.631	0.2216	A	0.9523
1310	7.636	115.3	B	0.9523
1309	7.641	144.2	B	0.9523
1303	7.676	0.1421	A	0.9523
1286	7.776	0.6291	A	0.9523
1280	7.814	285.6	B	0.9523
1269	7.88	0.5425	A	0.9523
1259	7.943	392.9	B	0.9523
1258	7.95	0.0138	A	0.9523
1247	8.016	1017	B	0.9523
1243	8.045	0.1565	A	0.9523
1242	8.054	398.1	B	0.9523
1222	8.186	0.0286	A	0.9523
1221	8.189	98.58	B	0.9523
1217	8.219	0.2858	A	0.9523
1208	8.277	227.1	B	0.9523
1195	8.369	0.8824	A	0.9523
1190	8.4	100.6	B	0.9523
1189	8.409	0.2865	A	0.9523
1178	8.487	0.1377	B	0.9523
1167	8.568	1.451	A	0.9523
1162	8.603	5.208	A	0.9523
1135	8.813	9.705	B	0.9523
1118	8.941	0.1047	A	0.9523
1110	9.007	44.58	B	0.9523
1108	9.027	0.1899	A	0.9523
1105	9.049	0.7125	B	0.9523
1095	9.135	160.5	B	0.9523
1094	9.143	0.3186	A	0.9523
1088	9.187	53.63	B	0.9523
1060	9.435	0.3997	A	0.9563
1059	9.441	37.4	B	0.9563
1046	9.564	0.4055	A	0.9563
1035	9.666	138.5	B	0.9563
1031	9.701	1.942	A	0.9563
1010	9.901	1.996	B	0.9563
998.6	10.01	0.0271	B	0.9563
998.5	10.01	0.1873	A	0.9563
990.4	10.1	22.07	B	0.9563
989.9	10.1	0.1548	A	0.9563
989.2	10.11	0.1227	A	0.9563
988.9	10.11	3.346	B	0.9563
982.9	10.17	0.0716	B	0.9563
982.6	10.18	0.0024	A	0.9563
949.5	10.53	1.621	A	0.9563
949.4	10.53	0.0052	B	0.9563
916.1	10.92	0.7236	A	0.9563
908.3	11.01	0.0738	B	0.9563
907.7	11.02	0.2873	A	0.9563
898.6	11.13	0.1212	A	0.9563
898	11.14	0.0152	B	0.9563
884.1	11.31	7.168	B	0.9563
864.9	11.56	1.03	B	0.9563
863.3	11.58	6.138	A	0.9563
861.6	11.61	0.4227	B	0.9563
860.2	11.63	2.51	A	0.9563
858	11.65	20.4	A	0.9563
856.2	11.68	14.17	B	0.9563
840.6	11.9	0.1447	A	0.9563
820.9	12.18	0.6246	B	0.9563
820	12.19	0.3841	A	0.9563
797.1	12.55	23.15	B	0.9563
794.5	12.59	0.4035	B	0.9563
790.7	12.65	110.7	A	0.9563
772.8	12.94	27.73	B	0.9563
771.3	12.97	0.1745	A	0.9563
766.4	13.05	0.8815	B	0.9563
765.9	13.06	68.88	A	0.9563
758	13.19	0.4722	B	0.9563
753.4	13.27	81.61	A	0.9563
746.6	13.39	0.6083	B	0.9563
741.5	13.49	0.1463	A	0.9563
739.3	13.53	32.84	A	0.9563
727.8	13.74	0.1085	B	0.9563
727.3	13.75	7.154	A	0.9563
713	14.03	0.1776	B	0.9563
712.9	14.03	0.0067	A	0.9563
690.6	14.48	16.67	B	0.9563
688.7	14.52	5.466	A	0.9563
678.1	14.75	0.1428	A	0.9563
671.6	14.89	0.0831	B	0.9563
665.4	15.03	1.733	B	0.9563
660.2	15.15	0.4825	A	0.9563
640.4	15.62	68.43	B	0.9563
633.6	15.78	0.0436	A	0.9563
624.3	16.02	0.4061	B	0.9563
620	16.13	1.529	B	0.9563
619.2	16.15	0.007	A	0.9563
617.3	16.2	23.45	B	0.9563
610.2	16.39	0.398	A	0.9563
602.2	16.61	2.183	A	0.9563
574.7	17.4	0.0695	B	0.9563
566.3	17.66	0.048	A	0.9563
558.7	17.9	0.859	B	0.9563
556.1	17.98	3.733	B	0.9563
550.2	18.18	2.829	A	0.9563
547.1	18.28	0.0614	A	0.9563
528.3	18.93	0.4498	B	0.9563
523.6	19.1	1.966	A	0.9563
522.6	19.13	0.4211	B	0.9563
504.8	19.81	0.2003	B	0.9563
500.3	19.99	0.0175	A	0.9563
489.2	20.44	0.2082	A	0.9563
488.2	20.48	0.8263	B	0.9563
466.7	21.43	0.0291	B	0.9563
466.5	21.44	0.9132	A	0.9563
452.7	22.09	1.431	B	0.9563
443.3	22.56	0.0086	A	0.9563
437.2	22.87	0.2101	B	0.9563
429.1	23.3	3.405	A	0.9563
402.1	24.87	0.0045	A	0.9563
393.2	25.43	24.82	B	0.9563
388.5	25.74	6.958	B	0.9563
378.8	26.4	0.0193	A	0.9563
348.3	28.71	0.0174	A	0.9563
338.5	29.54	0.9656	B	0.9563
320.9	31.16	0.0035	A	0.9563
318.2	31.42	0.4267	B	0.9563
312	32.05	11.47	B	0.9563
303.7	32.92	1.251	A	0.9563
294.9	33.91	0.3374	B	0.9563
278.3	35.93	0.6639	A	0.9563
266.7	37.5	6.488	B	0.9563
265	37.73	0.0003	A	0.9563
236.8	42.23	0.1094	B	0.9563
217.5	45.99	0.2979	A	0.9563
205.5	48.67	0.6054	A	0.9563
175.2	57.06	1.109	A	0.9563
172.5	57.97	0.1502	B	0.9563
165.7	60.35	0	A	0.9563
135.1	74.03	0.0119	B	0.9563
125.6	79.62	1.086	A	0.9563
112.5	88.9	1.262	B	0.9563
108.8	91.95	0.9947	A	0.9563
106.8	93.59	0.1417	B	0.9563
87.02	114.9	0.0233	B	0.9563
71.44	140	1.441	A	0.9563
54.76	182.6	0.0044	B	0.9563
51.39	194.6	1.274	A	0.9563
17.45	573	0.0018	B	0.9563
15.4	649.3	0.0238	A	0.9563
8.444	1184	0.0006	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A. L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C. W., J., and Allamandola, L. J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS