NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3100	3.226	39	A'	0.9597
3084	3.242	2.25	A'	0.9597
3071	3.257	46.3	A'	0.9597
3068	3.259	66.4	A'	0.9597
3068	3.26	118	A'	0.9597
3068	3.26	34.8	A'	0.9597
3066	3.261	11	A'	0.9597
3056	3.272	18.3	A'	0.9597
3055	3.273	0.696	A'	0.9597
3052	3.277	0.155	A'	0.9597
3051	3.277	5.12	A'	0.9597
3050	3.278	15.9	A'	0.9597
3049	3.279	12.9	A'	0.9597
3048	3.28	4.15	A'	0.9597
3048	3.281	5.49	A'	0.9597
3047	3.282	3.43	A'	0.9597
1628	6.141	2.39	A'	0.9691
1625	6.155	14.8	A'	0.9691
1617	6.183	17.3	A'	0.9691
1610	6.209	0.26	A'	0.9691
1600	6.25	3.48	A'	0.9691
1597	6.261	2.84	A'	0.9691
1590	6.289	2.04	A'	0.9691
1581	6.326	1.87	A'	0.9691
1575	6.347	4.7	A'	0.9691
1564	6.395	1.53	A'	0.9691
1540	6.493	0.919	A'	0.9691
1519	6.583	3.77	A'	0.9691
1507	6.637	1.13	A'	0.9691
1498	6.674	0.367	A'	0.9691
1492	6.703	2.97	A'	0.9691
1480	6.756	2.06	A'	0.9691
1471	6.799	0.548	A'	0.9691
1464	6.828	0.631	A'	0.9691
1457	6.865	1.23	A'	0.9691
1441	6.939	0.456	A'	0.9691
1428	7.005	0.775	A'	0.9691
1424	7.023	4.69	A'	0.9691
1414	7.073	2.98	A'	0.9691
1409	7.099	1.94	A'	0.9691
1403	7.126	1.86	A'	0.9691
1400	7.144	0.192	A'	0.9691
1398	7.154	1.53	A'	0.9691
1385	7.219	2.11	A'	0.9691
1380	7.247	3.67	A'	0.9691
1374	7.277	0.245	A'	0.9691
1360	7.351	1.04	A'	0.9691
1358	7.366	14.7	A'	0.9691
1346	7.429	0.0438	A'	0.9691
1342	7.452	1.02	A'	0.9691
1319	7.581	5.38	A'	0.9691
1313	7.614	6.29	A'	0.9691
1305	7.662	2.95	A'	0.9691
1297	7.712	1.36	A'	0.9691
1287	7.77	0.769	A'	0.9691
1277	7.834	0.156	A'	0.9691
1260	7.937	1.88	A'	0.9691
1247	8.02	0.562	A'	0.9691
1237	8.082	8.07	A'	0.9691
1220	8.195	4.69	A'	0.9691
1216	8.225	3.34	A'	0.9691
1202	8.321	9.31	A'	0.9691
1197	8.351	0.881	A'	0.9691
1187	8.425	3.05	A'	0.9691
1176	8.5	2.56	A'	0.9691
1168	8.565	13.4	A'	0.9691
1162	8.606	0.734	A'	0.9691
1153	8.676	0.0093	A'	0.9691
1147	8.721	0.0795	A'	0.9691
1142	8.756	0.513	A'	0.9691
1118	8.945	0.932	A'	0.9691
1087	9.198	1.9	A'	0.9691
1083	9.229	0.623	A'	0.9691
1077	9.283	2.05	A'	0.9794
1063	9.406	1.67	A'	0.9794
1044	9.577	0.376	A'	0.9794
1023	9.773	0.372	A'	0.9794
957.5	10.44	0	A"	0.9794
953.6	10.49	0.0864	A"	0.9794
951.1	10.51	0	A"	0.9794
949	10.54	0.67	A"	0.9794
947.5	10.55	1.02	A'	0.9794
937.9	10.66	0.0063	A"	0.9794
923.5	10.83	2.3	A"	0.9794
919.4	10.88	0.138	A'	0.9794
912.9	10.95	0.989	A'	0.9794
888.2	11.26	49.6	A"	0.9794
882	11.34	2.11	A'	0.9794
881.1	11.35	60	A"	0.9794
874.8	11.43	3.26	A"	0.9794
860.8	11.62	9.58	A"	0.9794
850.5	11.76	4.1	A'	0.9794
843.3	11.86	0.219	A'	0.9794
835.5	11.97	0.32	A"	0.9794
831.5	12.03	2.24	A'	0.9794
826.2	12.1	34.2	A"	0.9794
807.4	12.39	0.222	A'	0.9794
805.6	12.41	0.0595	A"	0.9794
790.6	12.65	0.134	A"	0.9794
789	12.67	12.9	A"	0.9794
775.4	12.9	7.06	A"	0.9794
764	13.09	1.23	A"	0.9794
755.4	13.24	2.76	A"	0.9794
744.3	13.44	4.28	A"	0.9794
740.6	13.5	5.23	A"	0.9794
736.4	13.58	1.74	A'	0.9794
727.6	13.74	4.93	A"	0.9794
714.8	13.99	1.2	A'	0.9794
703.4	14.22	1.2	A"	0.9794
690.4	14.48	1.34	A'	0.9794
687.4	14.55	0.154	A'	0.9794
674.9	14.82	0.0722	A'	0.9794
669.5	14.94	1.45	A"	0.9794
650.7	15.37	1.76	A'	0.9794
631.1	15.85	6.47	A"	0.9794
621.5	16.09	0.32	A'	0.9794
615.7	16.24	2.56	A"	0.9794
608.8	16.42	0.388	A"	0.9794
606.6	16.49	2.68	A"	0.9794
595.4	16.79	0.156	A'	0.9794
584	17.12	0.487	A'	0.9794
576.8	17.34	1.35	A'	0.9794
575.5	17.38	1.14	A"	0.9794
569.8	17.55	0.653	A"	0.9794
563.5	17.75	0.0007	A"	0.9794
560.8	17.83	0.338	A'	0.9794
557.5	17.94	0.0292	A"	0.9794
545.1	18.35	0.0021	A"	0.9794
529.7	18.88	0.0236	A'	0.9794
527.8	18.95	0.0034	A"	0.9794
527.3	18.97	1.07	A'	0.9794
515.5	19.4	1.37	A'	0.9794
490.3	20.4	0.0257	A'	0.9794
476.7	20.98	0.152	A"	0.9794
469.6	21.29	0.0005	A"	0.9794
450.4	22.2	0.416	A'	0.9794
439	22.78	0.175	A'	0.9794
423.1	23.63	0.0756	A"	0.9794
391.6	25.53	1	A'	0.9794
371.6	26.91	0.0233	A"	0.9794
371	26.96	0.717	A'	0.9794
362.6	27.58	0.199	A"	0.9794
361.9	27.64	2.32	A'	0.9794
357.1	28	1.24	A"	0.9794
345.4	28.95	0.995	A"	0.9794
314.4	31.81	2.92	A"	0.9794
305.2	32.76	3.04	A'	0.9794
298.7	33.48	0.0075	A"	0.9794
294	34.01	0.236	A'	0.9794
273.7	36.53	0.307	A'	0.9794
256.2	39.03	0.0069	A"	0.9794
253.1	39.51	1.66	A'	0.9794
247.6	40.38	0.311	A"	0.9794
207.7	48.15	0.0001	A"	0.9794
181.3	55.14	0.003	A"	0.9794
171.5	58.33	0.0007	A"	0.9794
157.8	63.36	0.0183	A"	0.9794
113	88.47	0.269	A"	0.9794
88.29	113.3	0.0007	A"	0.9794
77.65	128.8	2.27	A"	0.9794
54.07	184.9	0.0016	A"	0.9794
37.73	265	0.0312	A"	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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

Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "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
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "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