NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3136	3.189	28.7	A	0.9595
3128	3.197	31.32	A	0.9595
3104	3.221	101	A	0.9595
3099	3.227	90.5	A	0.9595
3098	3.227	93.82	A	0.9595
3094	3.232	19.03	A	0.9595
3092	3.234	24.74	A	0.9595
3090	3.236	17.8	A	0.9595
3085	3.242	61.65	A	0.9595
3084	3.243	15.72	A	0.9595
3081	3.246	0.9592	A	0.9595
3078	3.249	3.057	A	0.9595
3077	3.25	3.125	A	0.9595
3063	3.265	1.21	A	0.9595
3057	3.271	81.2	A	0.9595
3056	3.272	71.97	A	0.9595
3054	3.274	80.65	A	0.9595
3041	3.288	65.08	A	0.9595
3039	3.291	2.122	A	0.9595
3038	3.292	18.64	A	0.9595
3035	3.294	29.93	A	0.9595
3034	3.296	117.9	A	0.9595
1583	6.317	7.131	A	0.9523
1579	6.332	18.42	A	0.9523
1577	6.34	11.74	A	0.9523
1571	6.365	34.79	A	0.9523
1561	6.404	322.7	A	0.9523
1551	6.447	267.3	A	0.9523
1550	6.453	10.49	A	0.9523
1544	6.476	205.6	A	0.9523
1540	6.494	7.442	A	0.9523
1537	6.505	164.5	A	0.9523
1530	6.538	403.7	A	0.9523
1515	6.6	83.5	A	0.9523
1510	6.623	65.58	A	0.9523
1502	6.659	2.803	A	0.9523
1488	6.722	59.8	A	0.9523
1482	6.747	67.83	A	0.9523
1479	6.763	17.83	A	0.9523
1467	6.815	5.685	A	0.9523
1462	6.842	35.89	A	0.9523
1455	6.874	64.22	A	0.9523
1449	6.9	7.426	A	0.9523
1440	6.944	194.8	A	0.9523
1436	6.964	105.5	A	0.9523
1432	6.985	91.35	A	0.9523
1422	7.033	381.1	A	0.9523
1409	7.098	46.9	A	0.9523
1406	7.114	65.06	A	0.9523
1389	7.197	36.79	A	0.9523
1383	7.228	69.37	A	0.9523
1366	7.319	5.423	A	0.9523
1360	7.351	40.37	A	0.9523
1358	7.366	15	A	0.9523
1351	7.404	39.88	A	0.9523
1343	7.445	33.35	A	0.9523
1333	7.504	18.03	A	0.9523
1321	7.567	149	A	0.9523
1319	7.579	52.3	A	0.9523
1315	7.602	114.5	A	0.9523
1312	7.622	128.9	A	0.9523
1307	7.653	64.17	A	0.9523
1302	7.682	272.1	A	0.9523
1298	7.702	24.93	A	0.9523
1290	7.753	264.5	A	0.9523
1287	7.769	133.6	A	0.9523
1281	7.809	239.5	A	0.9523
1272	7.863	222.8	A	0.9523
1259	7.942	17.14	A	0.9523
1254	7.977	56.37	A	0.9523
1248	8.015	42.25	A	0.9523
1239	8.069	14.4	A	0.9523
1234	8.107	115.4	A	0.9523
1229	8.139	629.7	A	0.9523
1220	8.199	153.7	A	0.9523
1212	8.253	79.27	A	0.9523
1209	8.274	25.74	A	0.9523
1187	8.422	93.89	A	0.9523
1181	8.469	31.51	A	0.9523
1178	8.49	101.1	A	0.9523
1174	8.518	112.3	A	0.9523
1170	8.544	15.31	A	0.9523
1164	8.594	102.1	A	0.9523
1147	8.715	1122	A	0.9523
1125	8.886	14.45	A	0.9523
1121	8.922	5.356	A	0.9523
1111	9	40.9	A	0.9523
1108	9.029	2.126	A	0.9523
1099	9.103	7.419	A	0.9523
1080	9.26	17.03	A	0.9523
1074	9.315	41.94	A	0.9523
1065	9.392	11.38	A	0.9523
1054	9.487	94.54	A	0.9563
1050	9.527	32.5	A	0.9563
1041	9.611	25.87	A	0.9563
1035	9.665	4.494	A	0.9563
1023	9.774	229.7	A	0.9563
1006	9.942	7.005	A	0.9563
987.6	10.13	9.728	A	0.9563
983.6	10.17	97.9	A	0.9563
958.7	10.43	0.0366	A	0.9563
955.3	10.47	0.0427	A	0.9563
953.5	10.49	0.0061	A	0.9563
940.5	10.63	1.755	A	0.9563
938.7	10.65	0.4658	A	0.9563
919.6	10.87	2.023	A	0.9563
918.4	10.89	1.255	A	0.9563
915.9	10.92	0.4595	A	0.9563
913	10.95	39.77	A	0.9563
904	11.06	0.5213	A	0.9563
897.3	11.14	45.4	A	0.9563
879.3	11.37	61.45	A	0.9563
857.4	11.66	3.365	A	0.9563
845.4	11.83	1.982	A	0.9563
841.1	11.89	1.084	A	0.9563
838.6	11.92	8.069	A	0.9563
838.1	11.93	4.072	A	0.9563
834.9	11.98	0.9362	A	0.9563
824.6	12.13	0.2273	A	0.9563
823.5	12.14	21.21	A	0.9563
809.2	12.36	0.8481	A	0.9563
801.7	12.47	1.665	A	0.9563
796	12.56	38.1	A	0.9563
788	12.69	5.699	A	0.9563
777.1	12.87	10.35	A	0.9563
772.5	12.95	45.44	A	0.9563
768	13.02	15.41	A	0.9563
764.9	13.07	0.1231	A	0.9563
750.5	13.32	49.26	A	0.9563
749.6	13.34	10.59	A	0.9563
747.3	13.38	0.4717	A	0.9563
745.5	13.41	26.16	A	0.9563
738.5	13.54	123.8	A	0.9563
736.1	13.59	20.82	A	0.9563
727.9	13.74	2.585	A	0.9563
724	13.81	13.14	A	0.9563
715	13.99	5.585	A	0.9563
705.4	14.18	10.56	A	0.9563
700.4	14.28	2.358	A	0.9563
698.5	14.32	0.1511	A	0.9563
692.7	14.44	10.74	A	0.9563
666.7	15	21.45	A	0.9563
661.9	15.11	0.3315	A	0.9563
656.1	15.24	3.742	A	0.9563
654.3	15.28	0.5148	A	0.9563
642.7	15.56	12	A	0.9563
632.8	15.8	1.046	A	0.9563
626.5	15.96	3.802	A	0.9563
620.6	16.11	0.065	A	0.9563
617	16.21	8.009	A	0.9563
611.8	16.35	3.635	A	0.9563
605.7	16.51	0.4105	A	0.9563
589.5	16.96	1.112	A	0.9563
582.9	17.16	0.7253	A	0.9563
573	17.45	0.5975	A	0.9563
561.4	17.81	0.6287	A	0.9563
549.6	18.2	10.57	A	0.9563
547.2	18.27	15.55	A	0.9563
545.1	18.34	3.335	A	0.9563
535.7	18.67	0.2678	A	0.9563
532	18.8	0.8645	A	0.9563
526.6	18.99	2.406	A	0.9563
519.3	19.26	22.2	A	0.9563
499.4	20.02	0.4012	A	0.9563
498.9	20.04	0.7832	A	0.9563
474.1	21.09	0.1404	A	0.9563
472.2	21.18	1.031	A	0.9563
463.2	21.59	0.2147	A	0.9563
446.5	22.4	6.261	A	0.9563
441.8	22.63	3.107	A	0.9563
437.7	22.85	0.1314	A	0.9563
430.8	23.21	1.106	A	0.9563
427.5	23.39	20.78	A	0.9563
407	24.57	1.921	A	0.9563
373.3	26.79	0.3018	A	0.9563
366.9	27.26	0.9175	A	0.9563
364.3	27.45	3.455	A	0.9563
336.8	29.69	13.04	A	0.9563
334.7	29.88	1.676	A	0.9563
317	31.55	1.169	A	0.9563
303.4	32.96	1.803	A	0.9563
290	34.48	0.2386	A	0.9563
289.5	34.54	7.681	A	0.9563
275.5	36.29	0.6501	A	0.9563
273.9	36.51	0.6491	A	0.9563
254.1	39.35	0.2591	A	0.9563
224.9	44.47	10.12	A	0.9563
224.1	44.63	19.52	A	0.9563
218.8	45.71	0.5359	A	0.9563
175	57.14	0.1009	A	0.9563
159.2	62.81	0.8738	A	0.9563
155	64.5	0.2884	A	0.9563
140.5	71.17	0.2452	A	0.9563
129	77.51	0.1945	A	0.9563
126.2	79.22	2.347	A	0.9563
107.3	93.19	0.0107	A	0.9563
79.92	125.1	0.0283	A	0.9563
78.82	126.9	0.6051	A	0.9563
71.41	140	0.0058	A	0.9563
57.58	173.7	0.0147	A	0.9563
45.96	217.6	0.1726	A	0.9563
27.39	365.1	0.0064	A	0.9563
11.21	892.1	0.0038	A	0.9563
10.22	978.9	0.0084	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