NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3132	3.193	31.24	A	0.9595
3104	3.222	64.34	A	0.9595
3101	3.224	163.4	A	0.9595
3099	3.227	72.71	A	0.9595
3098	3.228	49.42	A	0.9595
3094	3.232	19.38	A	0.9595
3091	3.235	20.76	A	0.9595
3085	3.241	14.07	A	0.9595
3082	3.244	0.2989	A	0.9595
3079	3.247	4.481	A	0.9595
3076	3.251	5.107	A	0.9595
3076	3.251	3.411	A	0.9595
3063	3.265	0.8599	A	0.9595
3057	3.271	81.13	A	0.9595
3053	3.275	88.37	A	0.9595
3040	3.29	79.62	A	0.9595
3038	3.291	11.71	A	0.9595
3034	3.296	34.1	A	0.9595
3033	3.298	63.69	A	0.9595
3028	3.303	101.1	A	0.9595
1582	6.32	4.894	A	0.9523
1579	6.332	7.506	A	0.9523
1569	6.374	250	A	0.9523
1560	6.409	32.75	A	0.9523
1555	6.43	39.76	A	0.9523
1550	6.452	244.8	A	0.9523
1544	6.475	12.45	A	0.9523
1539	6.498	224	A	0.9523
1537	6.505	5.002	A	0.9523
1516	6.594	172.7	A	0.9523
1508	6.632	186.1	A	0.9523
1504	6.651	121	A	0.9523
1495	6.69	77.17	A	0.9523
1477	6.77	71.07	A	0.9523
1477	6.772	21.34	A	0.9523
1467	6.818	28.82	A	0.9523
1460	6.852	41.21	A	0.9523
1453	6.881	6.037	A	0.9523
1451	6.892	151.7	A	0.9523
1447	6.913	312.3	A	0.9523
1429	6.998	171.8	A	0.9523
1426	7.011	209.5	A	0.9523
1409	7.096	21.22	A	0.9523
1396	7.164	37.86	A	0.9523
1382	7.237	34.85	A	0.9523
1373	7.281	13.3	A	0.9523
1360	7.353	33.43	A	0.9523
1353	7.393	26.45	A	0.9523
1347	7.424	106.4	A	0.9523
1336	7.482	183.6	A	0.9523
1326	7.543	64.81	A	0.9523
1319	7.581	65.2	A	0.9523
1317	7.591	141.8	A	0.9523
1314	7.612	65.98	A	0.9523
1305	7.665	49.72	A	0.9523
1296	7.717	46.6	A	0.9523
1293	7.735	48.9	A	0.9523
1285	7.779	375.6	A	0.9523
1277	7.831	54.68	A	0.9523
1270	7.876	299.4	A	0.9523
1262	7.922	66.43	A	0.9523
1248	8.01	142.6	A	0.9523
1243	8.045	77.47	A	0.9523
1239	8.07	33.04	A	0.9523
1232	8.116	42.39	A	0.9523
1220	8.193	215.4	A	0.9523
1219	8.203	117.7	A	0.9523
1207	8.288	103.3	A	0.9523
1200	8.336	21.91	A	0.9523
1180	8.474	2.899	A	0.9523
1177	8.496	416.1	A	0.9523
1172	8.533	164.7	A	0.9523
1164	8.588	321.9	A	0.9523
1161	8.611	998.6	A	0.9523
1144	8.743	15.03	A	0.9523
1118	8.944	217.8	A	0.9523
1106	9.038	10.74	A	0.9523
1101	9.083	16.51	A	0.9523
1095	9.13	1.54	A	0.9523
1093	9.146	99.22	A	0.9523
1074	9.315	65.55	A	0.9523
1061	9.427	13.8	A	0.9523
1057	9.457	53.74	A	0.9563
1051	9.519	33.22	A	0.9563
1034	9.673	9.515	A	0.9563
1022	9.789	103.8	A	0.9563
1005	9.952	20.57	A	0.9563
983.2	10.17	23.05	A	0.9563
981.4	10.19	136.9	A	0.9563
958.9	10.43	0.0233	A	0.9563
951.9	10.51	0.0001	A	0.9563
936.3	10.68	0.2021	A	0.9563
935.6	10.69	1.307	A	0.9563
928.6	10.77	0.4252	A	0.9563
917.8	10.9	0.5198	A	0.9563
916.3	10.91	0.9612	A	0.9563
906.6	11.03	148.1	A	0.9563
903.5	11.07	0.4634	A	0.9563
865.3	11.56	30.68	A	0.9563
854	11.71	0.1856	A	0.9563
851.6	11.74	45.01	A	0.9563
844.5	11.84	1.717	A	0.9563
841.3	11.89	3.14	A	0.9563
836	11.96	3.965	A	0.9563
833.3	12	7.277	A	0.9563
817	12.24	0.3732	A	0.9563
806.4	12.4	3.159	A	0.9563
801.3	12.48	0.3449	A	0.9563
795.8	12.57	27.99	A	0.9563
794.5	12.59	1.925	A	0.9563
784.4	12.75	3.048	A	0.9563
782.3	12.78	0.042	A	0.9563
768.4	13.01	34.51	A	0.9563
752.7	13.29	11.87	A	0.9563
748.2	13.37	14.01	A	0.9563
747.1	13.38	67.55	A	0.9563
741	13.5	44.13	A	0.9563
734.1	13.62	64.54	A	0.9563
729.9	13.7	15.02	A	0.9563
722.3	13.84	1.512	A	0.9563
720.9	13.87	18.26	A	0.9563
716.4	13.96	1.303	A	0.9563
713.9	14.01	12.51	A	0.9563
702.2	14.24	0.6152	A	0.9563
686.3	14.57	6.617	A	0.9563
676	14.79	11.46	A	0.9563
655.9	15.25	8.979	A	0.9563
648.8	15.41	0.0193	A	0.9563
635.1	15.75	1.277	A	0.9563
626.6	15.96	4.016	A	0.9563
626.3	15.97	0.044	A	0.9563
622.7	16.06	1.35	A	0.9563
614.8	16.27	2.214	A	0.9563
605.7	16.51	0.0277	A	0.9563
601.9	16.61	1.985	A	0.9563
584.2	17.12	1.207	A	0.9563
579.4	17.26	0.2175	A	0.9563
562.6	17.78	0.1167	A	0.9563
552	18.12	1.785	A	0.9563
545.7	18.33	0.0008	A	0.9563
535.8	18.66	1.06	A	0.9563
535.2	18.68	1.04	A	0.9563
523.6	19.1	2.229	A	0.9563
512.3	19.52	5.804	A	0.9563
511.6	19.55	0.0157	A	0.9563
492.5	20.31	0.5661	A	0.9563
486.5	20.55	0.6995	A	0.9563
463.9	21.55	0.1324	A	0.9563
460.1	21.73	1.573	A	0.9563
451	22.18	5.526	A	0.9563
434.5	23.01	2.623	A	0.9563
432.4	23.12	0.2808	A	0.9563
423.3	23.62	20.74	A	0.9563
412.1	24.27	26.23	A	0.9563
371.3	26.93	0.4258	A	0.9563
368.5	27.14	9.8	A	0.9563
337.4	29.64	5.782	A	0.9563
336	29.76	0.0031	A	0.9563
325.6	30.71	26.3	A	0.9563
311.1	32.15	0.647	A	0.9563
294.3	33.98	0.3714	A	0.9563
293.3	34.09	3.973	A	0.9563
274.3	36.46	0.1861	A	0.9563
273.9	36.51	3.905	A	0.9563
259.7	38.51	0.0001	A	0.9563
243.4	41.09	3.052	A	0.9563
205.8	48.58	0.0281	A	0.9563
201.2	49.71	5.44	A	0.9563
167.8	59.61	0.4211	A	0.9563
139.7	71.57	0.1775	A	0.9563
124	80.65	0.3871	A	0.9563
119.1	83.97	0.4825	A	0.9563
110.1	90.85	0.1046	A	0.9563
106.4	93.97	0.0848	A	0.9563
75.96	131.6	0.3691	A	0.9563
70.69	141.5	0.0001	A	0.9563
51.89	192.7	0.0431	A	0.9563
28.78	347.4	0.0002	A	0.9563
11.25	888.9	0.0079	A	0.9563
3.066	3262	0.0141	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