NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3111	3.214	0.115	A₁	0.9595
3111	3.215	226	B₁	0.9595
3106	3.22	234	B₂	0.9595
3105	3.221	0.339	A₁	0.9595
3105	3.221	0	A₂	0.9595
3102	3.223	51.7	B₂	0.9595
3102	3.223	14.1	B₁	0.9595
3101	3.225	0	A₂	0.9595
3089	3.237	0.369	A₁	0.9595
3088	3.238	0.0054	B₁	0.9595
3085	3.241	0.278	B₂	0.9595
3084	3.243	0.244	A₁	0.9595
3080	3.246	0	A₂	0.9595
3080	3.247	1.5	B₁	0.9595
3073	3.255	0.476	B₂	0.9595
3072	3.255	0	A₂	0.9595
3047	3.281	0.328	A₁	0.9595
3047	3.282	111	B₂	0.9595
3042	3.287	0.436	A₁	0.9595
3042	3.288	281	B₁	0.9595
3042	3.288	60.8	B₂	0.9595
3042	3.288	0	A₂	0.9595
1588	6.296	0.0106	A₁	0.9523
1579	6.333	18.6	B₁	0.9523
1574	6.354	0.0629	A₁	0.9523
1570	6.369	156	B₂	0.9523
1564	6.393	0.0079	A₁	0.9523
1564	6.394	336	B₂	0.9523
1561	6.407	0	A₂	0.9523
1554	6.435	38.8	B₁	0.9523
1553	6.437	0	A₂	0.9523
1553	6.44	0.249	A₁	0.9523
1552	6.442	104	B₂	0.9523
1534	6.519	100	B₂	0.9523
1531	6.533	1.47e+3	B₁	0.9523
1520	6.578	0	A₂	0.9523
1520	6.579	31.2	B₂	0.9523
1515	6.602	0	A₂	0.9523
1515	6.602	0.357	B₁	0.9523
1498	6.677	0.0149	A₁	0.9523
1486	6.729	84.2	B₁	0.9523
1486	6.73	0.1	A₁	0.9523
1484	6.739	0	A₂	0.9523
1469	6.809	4.08	B₂	0.9523
1468	6.813	0	A₂	0.9523
1461	6.844	151	B₁	0.9523
1447	6.913	45.6	B₂	0.9523
1442	6.933	0	A₂	0.9523
1432	6.981	2.4	B₁	0.9523
1432	6.981	0	A₂	0.9523
1427	7.009	0.119	A₁	0.9523
1419	7.047	11.4	B₁	0.9523
1401	7.14	13.9	B₂	0.9523
1400	7.145	0.134	A₁	0.9523
1391	7.188	110	B₂	0.9523
1391	7.19	0	A₂	0.9523
1383	7.228	0.402	B₁	0.9523
1380	7.247	0	A₂	0.9523
1378	7.255	0.177	A₁	0.9523
1367	7.317	0.0073	A₁	0.9523
1359	7.359	2.7	B₂	0.9523
1352	7.395	0	A₂	0.9523
1346	7.429	36.2	B₁	0.9523
1345	7.437	108	B₂	0.9523
1332	7.508	0.0595	A₁	0.9523
1326	7.54	2.26	B₂	0.9523
1326	7.54	0.127	A₁	0.9523
1322	7.565	0	A₂	0.9523
1319	7.58	16.8	B₁	0.9523
1317	7.593	10.2	B₁	0.9523
1308	7.643	0.0977	A₁	0.9523
1307	7.651	10.1	B₁	0.9523
1305	7.66	207	B₂	0.9523
1303	7.675	0	A₂	0.9523
1299	7.699	0.0966	A₁	0.9523
1289	7.759	441	B₁	0.9523
1287	7.771	0	A₂	0.9523
1282	7.801	106	B₂	0.9523
1281	7.809	0.0078	A₁	0.9523
1262	7.925	537	B₂	0.9523
1251	7.993	0.0169	A₁	0.9523
1251	7.996	562	B₁	0.9523
1246	8.029	0	A₂	0.9523
1238	8.075	146	B₁	0.9523
1235	8.099	0.0007	A₁	0.9523
1228	8.145	360	B₁	0.9523
1218	8.208	46.4	B₂	0.9523
1218	8.211	0	A₂	0.9523
1213	8.241	0.002	A₁	0.9523
1210	8.265	811	B₁	0.9523
1209	8.268	0	A₂	0.9523
1206	8.295	0	A₂	0.9523
1205	8.299	4.95	B₁	0.9523
1188	8.416	0	A₂	0.9523
1176	8.5	0.861	B₂	0.9523
1168	8.559	5.86	B₁	0.9523
1163	8.595	0	A₁	0.9523
1161	8.616	0	A₂	0.9523
1130	8.85	21.5	B₁	0.9523
1130	8.851	0.0032	A₁	0.9523
1116	8.96	43.2	B₂	0.9523
1114	8.977	1.97	B₂	0.9523
1105	9.053	3.21	B₁	0.9523
1093	9.149	0	A₂	0.9523
1092	9.158	0.131	A₁	0.9523
1090	9.178	4.63	B₂	0.9523
1079	9.266	0.007	A₁	0.9523
1078	9.277	260	B₁	0.9523
1075	9.301	0	A₂	0.9523
1062	9.413	0.001	A₁	0.9563
1051	9.518	6.9	B₂	0.9563
1005	9.947	0.0189	B₂	0.9563
991.3	10.09	0.009	A₁	0.9563
985.9	10.14	16.8	B₂	0.9563
964.3	10.37	19.5	B₁	0.9563
949	10.54	0.0773	B₂	0.9563
947.2	10.56	2.39	A₁	0.9563
946.9	10.56	0	A₂	0.9563
944	10.59	1.12	B₁	0.9563
939	10.65	0.252	B₂	0.9563
937.6	10.67	0.0229	A₁	0.9563
928.5	10.77	0	A₂	0.9563
926.9	10.79	0.0055	A₁	0.9563
915.2	10.93	0.444	B₂	0.9563
914.6	10.93	0	A₂	0.9563
877.4	11.4	1	B₁	0.9563
877.1	11.4	0	A₂	0.9563
870.7	11.49	3.73	B₂	0.9563
870.2	11.49	0	A₂	0.9563
865.5	11.55	0.0993	A₁	0.9563
848.4	11.79	0.0011	A₁	0.9563
847.2	11.8	0.335	B₁	0.9563
845.7	11.82	0.412	B₂	0.9563
844.5	11.84	0	A₂	0.9563
842.5	11.87	71.7	B₁	0.9563
835.7	11.97	41.9	B₁	0.9563
832.9	12.01	0.0373	B₂	0.9563
819.2	12.21	0	A₂	0.9563
817.4	12.23	0.248	A₁	0.9563
806.3	12.4	0	A₂	0.9563
802.9	12.45	20	B₂	0.9563
801	12.48	0	A₂	0.9563
800.9	12.49	0.724	B₁	0.9563
788.1	12.69	4.14	A₁	0.9563
784.9	12.74	0.832	B₂	0.9563
775.2	12.9	0.0254	B₁	0.9563
771.6	12.96	0.945	A₁	0.9563
764.8	13.07	0.0179	B₂	0.9563
764	13.09	255	A₁	0.9563
756.2	13.22	0	A₂	0.9563
749.1	13.35	26	A₁	0.9563
745.7	13.41	0.0288	B₂	0.9563
741.8	13.48	1.27	B₂	0.9563
730	13.7	3.58	B₁	0.9563
729.5	13.71	0	A₂	0.9563
729.4	13.71	0.0776	B₂	0.9563
727.6	13.74	25.9	A₁	0.9563
723.6	13.82	7.39	B₁	0.9563
711.7	14.05	0.842	B₂	0.9563
703	14.22	1.27	B₂	0.9563
700.7	14.27	7.28	A₁	0.9563
699.9	14.29	0	A₂	0.9563
692.7	14.44	0.03	A₁	0.9563
684	14.62	0.367	B₁	0.9563
664	15.06	0	A₂	0.9563
657.4	15.21	0.0016	A₁	0.9563
656	15.24	53.3	B₁	0.9563
654.8	15.27	2.57	B₂	0.9563
637.9	15.68	0.0496	A₁	0.9563
634.6	15.76	0.523	B₁	0.9563
633.9	15.78	0	A₂	0.9563
628.1	15.92	0.673	B₂	0.9563
620.9	16.11	12.7	B₂	0.9563
620.4	16.12	0	A₂	0.9563
616	16.23	10.3	B₁	0.9563
599.3	16.69	0.316	A₁	0.9563
599.1	16.69	0.195	B₂	0.9563
591.5	16.91	0.0161	A₁	0.9563
590	16.95	0	A₂	0.9563
580.8	17.22	0	A₂	0.9563
579.5	17.26	1.41	B₁	0.9563
565.6	17.68	25.2	B₁	0.9563
562.2	17.79	0	A₂	0.9563
559.8	17.86	0.153	B₂	0.9563
547.3	18.27	0.122	A₁	0.9563
541.1	18.48	0.166	A₁	0.9563
537.4	18.61	0.0021	B₁	0.9563
536.9	18.63	1.27	A₁	0.9563
534.7	18.7	0.0662	B₂	0.9563
532.3	18.79	0	A₂	0.9563
529.3	18.89	0.434	B₂	0.9563
523.5	19.1	0.363	B₁	0.9563
501.9	19.92	0	A₂	0.9563
491	20.37	0.324	B₂	0.9563
484.9	20.62	2.24	B₂	0.9563
475.6	21.02	1.16	B₁	0.9563
475.1	21.05	0	A₂	0.9563
469.7	21.29	0	A₂	0.9563
468.8	21.33	0.0004	B₁	0.9563
466.1	21.46	1.5	A₁	0.9563
422.8	23.65	0.0352	A₁	0.9563
413.1	24.21	0.0322	B₂	0.9563
407.2	24.56	0.0292	B₂	0.9563
385.2	25.96	0	A₂	0.9563
382.4	26.15	0.139	B₁	0.9563
367.7	27.2	0.141	A₁	0.9563
362.7	27.57	14.8	B₁	0.9563
361.8	27.64	0	A₂	0.9563
353.4	28.29	0.258	B₂	0.9563
327	30.58	0.139	A₁	0.9563
326.8	30.6	6.49	B₂	0.9563
325.7	30.71	3.18	B₁	0.9563
325.3	30.74	0	A₂	0.9563
318.1	31.43	0	A₁	0.9563
311.3	32.12	0	A₂	0.9563
283.1	35.32	16.2	B₂	0.9563
279.7	35.75	0.143	B₁	0.9563
278.5	35.91	0.0004	A₁	0.9563
272.1	36.75	2.15	A₁	0.9563
269.3	37.14	1.66	B₂	0.9563
250.9	39.85	0.0459	B₂	0.9563
222.7	44.9	0.0254	A₁	0.9563
219.8	45.5	0	A₂	0.9563
204.7	48.86	0	A₂	0.9563
193.4	51.71	1.1	A₁	0.9563
191.4	52.26	0.0159	B₁	0.9563
173.7	57.57	0.199	B₁	0.9563
127.7	78.29	0.0365	B₁	0.9563
127.5	78.44	0	A₂	0.9563
118.6	84.32	0.17	B₂	0.9563
112.2	89.09	0	A₂	0.9563
111.3	89.84	0.002	B₁	0.9563
108.4	92.21	0.27	A₁	0.9563
98.59	101.4	0.0518	B₂	0.9563
67.02	149.2	0.92	A₁	0.9563
29.98	333.5	0.0038	A₁	0.9563
26.71	374.3	0.0008	B₁	0.9563
19.11	523.3	0.0336	B₂	0.9563
12.02	832	0.0058	A₁	0.9563
7.861	1272	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