NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3140	3.184	1.53	A₁	0.9595
3138	3.187	37.1	B₂	0.9595
3118	3.207	61.7	A₁	0.9595
3114	3.211	63.5	B₂	0.9595
3114	3.211	13.2	A₁	0.9595
3112	3.213	64	A₁	0.9595
3108	3.217	2.38	B₂	0.9595
3100	3.226	17.8	A₁	0.9595
3100	3.226	24.6	B₂	0.9595
3097	3.229	6.79	B₂	0.9595
3096	3.23	0.133	A₁	0.9595
3095	3.231	9.24	A₁	0.9595
3092	3.235	1.19	B₂	0.9595
3087	3.239	4.37	B₂	0.9595
3085	3.241	12.5	A₁	0.9595
3084	3.242	4.38	B₂	0.9595
3076	3.251	41.3	A₁	0.9595
3074	3.253	30.5	A₁	0.9595
3074	3.253	50.4	B₂	0.9595
3073	3.254	49.2	B₂	0.9595
3059	3.269	0.952	A₁	0.9595
3059	3.269	2.54	A₁	0.9595
3059	3.269	1.05	B₂	0.9595
3059	3.27	0.585	B₂	0.9595
1594	6.275	0.0112	B₂	0.9523
1590	6.29	0.221	A₁	0.9523
1589	6.291	0.0444	B₂	0.9523
1586	6.304	0.487	B₂	0.9523
1585	6.309	0.31	A₁	0.9523
1584	6.315	0.224	A₁	0.9523
1579	6.334	0.429	B₂	0.9523
1565	6.388	0.528	A₁	0.9523
1562	6.401	0.572	B₂	0.9523
1558	6.419	0.0795	A₁	0.9523
1556	6.426	0.246	B₂	0.9523
1547	6.465	0.805	A₁	0.9523
1542	6.487	0.0982	B₂	0.9523
1534	6.521	0.114	B₂	0.9523
1524	6.561	0.0006	A₁	0.9523
1507	6.634	6.08	A₁	0.9523
1504	6.65	1.18	B₂	0.9523
1484	6.737	14.4	B₂	0.9523
1481	6.753	27.5	A₁	0.9523
1469	6.805	38.2	A₁	0.9523
1466	6.823	47.9	B₂	0.9523
1460	6.848	0.424	A₁	0.9523
1451	6.894	3.65	B₂	0.9523
1442	6.934	2.52	A₁	0.9523
1439	6.947	7.22	B₂	0.9523
1433	6.979	50.3	A₁	0.9523
1422	7.03	7.23	B₂	0.9523
1419	7.046	14.9	A₁	0.9523
1404	7.125	0.0002	B₂	0.9523
1374	7.276	27.5	A₁	0.9523
1369	7.306	14.9	B₂	0.9523
1359	7.359	0.564	A₁	0.9523
1356	7.374	0.59	A₁	0.9523
1341	7.455	0.463	B₂	0.9523
1331	7.516	0.325	B₂	0.9523
1330	7.517	0.129	A₁	0.9523
1327	7.534	2.15	B₂	0.9523
1325	7.547	3.61	A₁	0.9523
1319	7.58	0.088	B₂	0.9523
1319	7.583	0.0813	A₁	0.9523
1313	7.615	0.746	A₁	0.9523
1308	7.644	0.459	B₂	0.9523
1307	7.651	0.637	A₁	0.9523
1305	7.662	2.63	B₂	0.9523
1295	7.722	4.14	A₁	0.9523
1284	7.789	0.933	B₂	0.9523
1277	7.833	5.8	A₁	0.9523
1267	7.894	0.821	B₂	0.9523
1267	7.895	1.69	A₁	0.9523
1250	8.002	3.84	A₁	0.9523
1244	8.04	0.386	B₂	0.9523
1243	8.048	0.238	A₁	0.9523
1237	8.085	6.86	B₂	0.9523
1234	8.101	0.14	A₁	0.9523
1227	8.151	1.18	A₁	0.9523
1209	8.27	1.59	B₂	0.9523
1206	8.292	0.924	A₁	0.9523
1187	8.426	2.58	A₁	0.9523
1185	8.441	1.36	B₂	0.9523
1179	8.48	0	B₂	0.9523
1179	8.481	0.0049	A₁	0.9523
1175	8.513	0.135	B₂	0.9523
1160	8.618	1.2	A₁	0.9523
1148	8.707	0.954	B₂	0.9523
1130	8.851	0.0555	B₂	0.9523
1121	8.924	0.469	A₁	0.9523
1114	8.976	0.0038	A₁	0.9523
1101	9.079	0.0037	A₁	0.9523
1097	9.119	0.0097	B₂	0.9523
1064	9.396	0.282	A₁	0.9523
1062	9.418	2.97	A₁	0.9563
1060	9.431	2.08	B₂	0.9563
1053	9.496	0.111	B₂	0.9563
1045	9.569	8.67	B₂	0.9563
1045	9.57	2.41	A₁	0.9563
1034	9.667	1.44	A₁	0.9563
1010	9.905	0.056	B₂	0.9563
1001	9.99	1.75	B₂	0.9563
999.7	10	0.271	A₁	0.9563
994.4	10.06	0.0301	B₂	0.9563
982.8	10.18	0.0002	B₁	0.9563
982.5	10.18	0	A₂	0.9563
981.6	10.19	0.0002	B₁	0.9563
978.7	10.22	0	A₂	0.9563
949.7	10.53	0	A₂	0.9563
944.7	10.59	0.0507	B₁	0.9563
942.4	10.61	0	A₂	0.9563
939.2	10.65	2.69	B₁	0.9563
930.8	10.74	1.14	B₁	0.9563
930.3	10.75	0	A₂	0.9563
925.9	10.8	0	A₂	0.9563
910.9	10.98	0.818	B₂	0.9563
877.9	11.39	0.556	A₁	0.9563
875.2	11.43	0.417	A₁	0.9563
866.9	11.54	0	A₂	0.9563
859.8	11.63	0	A₂	0.9563
857.1	11.67	7.82	B₁	0.9563
856.9	11.67	0	A₂	0.9563
854.6	11.7	0.0003	B₁	0.9563
842.8	11.87	21.3	B₁	0.9563
823.3	12.15	0.815	B₂	0.9563
819.3	12.2	0.856	B₁	0.9563
816.9	12.24	0	A₂	0.9563
806.3	12.4	54.9	B₁	0.9563
796.7	12.55	0	A₂	0.9563
783.8	12.76	0.587	A₁	0.9563
772.7	12.94	0	A₂	0.9563
770.7	12.98	1.32	B₂	0.9563
767.6	13.03	0	A₂	0.9563
765.9	13.06	2.52	A₁	0.9563
764.4	13.08	28.6	B₁	0.9563
757.8	13.2	0	A₂	0.9563
754.8	13.25	155	B₁	0.9563
746.3	13.4	52	B₁	0.9563
740.2	13.51	0	A₂	0.9563
732.3	13.66	0	A₂	0.9563
723.3	13.83	0.412	B₂	0.9563
718.9	13.91	0.548	B₁	0.9563
714.6	13.99	22	B₁	0.9563
711.6	14.05	5.05	A₁	0.9563
703.4	14.22	1.73	B₂	0.9563
697	14.35	0	A₂	0.9563
693.2	14.43	1.47	A₁	0.9563
671.7	14.89	0	A₂	0.9563
668.6	14.96	2.92	B₂	0.9563
648.6	15.42	1.53	B₁	0.9563
644.3	15.52	6.01	A₁	0.9563
640.8	15.6	2.9	B₂	0.9563
634.6	15.76	0	A₂	0.9563
627.3	15.94	2.84	B₂	0.9563
625.5	15.99	0.248	A₁	0.9563
618.8	16.16	1.16	B₂	0.9563
610.5	16.38	2.26	B₂	0.9563
602.6	16.59	0	A₂	0.9563
583.1	17.15	0.0182	B₁	0.9563
576.4	17.35	8.04	A₁	0.9563
556.2	17.98	0.0004	B₁	0.9563
555.5	18	0	A₂	0.9563
546.2	18.31	0.044	B₂	0.9563
537.7	18.6	2.08	B₁	0.9563
531.5	18.82	0	A₂	0.9563
530.5	18.85	0.0441	A₁	0.9563
511.4	19.55	1.07	B₂	0.9563
487.7	20.51	0.936	B₂	0.9563
485.1	20.61	0	A₂	0.9563
472.7	21.16	0.143	A₁	0.9563
471.7	21.2	0	A₂	0.9563
470.7	21.24	0.429	B₁	0.9563
455	21.98	0.927	B₁	0.9563
449.7	22.24	1.79	B₂	0.9563
444.7	22.49	0	A₂	0.9563
429.7	23.27	2.87	A₁	0.9563
428.2	23.35	8.8	B₁	0.9563
413.6	24.18	2.67	A₁	0.9563
409.4	24.43	0.632	B₁	0.9563
408.7	24.47	0.265	B₂	0.9563
403.8	24.77	1.94	A₁	0.9563
382.3	26.16	0.02	B₁	0.9563
321.8	31.07	0	A₂	0.9563
316.1	31.63	0	A₂	0.9563
306.1	32.67	0.0153	B₂	0.9563
304.6	32.82	0.0371	B₁	0.9563
296.5	33.72	0	A₂	0.9563
291.2	34.34	0.0099	A₁	0.9563
288.2	34.7	0.0871	B₂	0.9563
280.5	35.65	0.435	B₁	0.9563
275.2	36.34	0.123	A₁	0.9563
269.4	37.13	0	A₂	0.9563
217.4	46	0.0044	B₁	0.9563
193.5	51.68	0.193	A₁	0.9563
171.6	58.27	0.0104	B₂	0.9563
153.3	65.22	0	A₂	0.9563
151.8	65.87	1.31	B₁	0.9563
150	66.68	0.0398	A₁	0.9563
134.3	74.44	0	A₂	0.9563
106.1	94.26	0.985	B₁	0.9563
84.72	118	0.893	B₁	0.9563
75.19	133	0	A₂	0.9563
71.67	139.5	0	A₂	0.9563
70.51	141.8	0.415	B₁	0.9563
66.87	149.5	0.0518	B₂	0.9563
41.33	242	0.0201	B₁	0.9563
31.37	318.8	0	A₂	0.9563
29.29	341.5	0.0723	B₁	0.9563
13.59	735.6	0.0276	B₁	0.9563
9.186	1089	0	A₂	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:

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