NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3096	3.229	17.5	A₁	0.9595
3095	3.231	21.9	A₁	0.9595
3095	3.231	8.02	B₂	0.9595
3095	3.231	1.51	B₂	0.9595
3093	3.233	0.122	A₁	0.9595
3093	3.233	18.9	B₂	0.9595
3079	3.247	0.0085	A₁	0.9595
3079	3.247	0.238	A₁	0.9595
3079	3.248	0.125	B₂	0.9595
3079	3.248	0.463	B₂	0.9595
3078	3.249	0.058	A₁	0.9595
3078	3.249	0.101	B₂	0.9595
3076	3.251	3.65	A₁	0.9595
3074	3.253	4.42	B₂	0.9595
3074	3.253	1.07	A₁	0.9595
3072	3.255	0.448	A₁	0.9595
3072	3.255	2.53	B₂	0.9595
3069	3.258	0.39	A₁	0.9595
3069	3.258	0.261	B₂	0.9595
1587	6.303	4.8	A₁	0.9523
1580	6.331	17	A₁	0.9523
1575	6.351	564	B₂	0.9523
1569	6.372	305	A₁	0.9523
1564	6.392	378	A₁	0.9523
1564	6.394	85.4	B₂	0.9523
1561	6.405	2.03	B₂	0.9523
1559	6.415	0.495	A₁	0.9523
1546	6.467	21.4	A₁	0.9523
1542	6.483	392	B₂	0.9523
1540	6.495	81.8	B₂	0.9523
1532	6.526	138	A₁	0.9523
1525	6.559	52	B₂	0.9523
1519	6.585	5.08	A₁	0.9523
1510	6.625	124	B₂	0.9523
1500	6.667	3.82	A₁	0.9523
1492	6.704	2.11	B₂	0.9523
1482	6.748	398	B₂	0.9523
1477	6.769	27.1	A₁	0.9523
1472	6.795	133	B₂	0.9523
1469	6.807	102	A₁	0.9523
1455	6.873	52.1	A₁	0.9523
1454	6.879	118	B₂	0.9523
1447	6.909	43.6	B₂	0.9523
1446	6.918	5.88	A₁	0.9523
1440	6.943	4.39	A₁	0.9523
1440	6.946	6.65	B₂	0.9523
1429	6.998	10.3	A₁	0.9523
1425	7.016	289	B₂	0.9523
1420	7.041	0.603	A₁	0.9523
1418	7.052	10.8	B₂	0.9523
1415	7.068	27.9	A₁	0.9523
1411	7.086	96.1	B₂	0.9523
1406	7.115	0.0724	B₂	0.9523
1394	7.173	4.85	A₁	0.9523
1391	7.188	0.311	B₂	0.9523
1384	7.224	120	A₁	0.9523
1383	7.229	7.87	A₁	0.9523
1381	7.243	5.66	B₂	0.9523
1379	7.252	39.9	B₂	0.9523
1375	7.272	0.509	B₂	0.9523
1372	7.29	1.88	B₂	0.9523
1370	7.302	1.98	A₁	0.9523
1364	7.331	5.43	A₁	0.9523
1355	7.379	2.59	A₁	0.9523
1353	7.392	188	B₂	0.9523
1350	7.407	93.6	A₁	0.9523
1345	7.436	79.3	B₂	0.9523
1344	7.438	9.27	A₁	0.9523
1333	7.502	1.45	B₂	0.9523
1324	7.553	177	A₁	0.9523
1323	7.556	508	B₂	0.9523
1316	7.597	76.6	A₁	0.9523
1311	7.626	85.5	B₂	0.9523
1304	7.669	24.1	B₂	0.9523
1301	7.684	24.2	A₁	0.9523
1276	7.839	0.706	B₂	0.9523
1273	7.854	0.115	A₁	0.9523
1267	7.892	55.8	A₁	0.9523
1264	7.911	16.4	A₁	0.9523
1255	7.968	398	B₂	0.9523
1252	7.989	40.5	B₂	0.9523
1246	8.024	39	A₁	0.9523
1229	8.134	95.2	B₂	0.9523
1219	8.201	0.553	A₁	0.9523
1215	8.228	7.45	B₂	0.9523
1208	8.279	2.37	A₁	0.9523
1194	8.373	91	B₂	0.9523
1192	8.389	4.94	A₁	0.9523
1188	8.414	198	A₁	0.9523
1188	8.418	7.57	B₂	0.9523
1180	8.478	94.6	A₁	0.9523
1176	8.501	31.9	B₂	0.9523
1158	8.632	63.2	B₂	0.9523
1156	8.649	339	B₂	0.9523
1153	8.671	0.127	A₁	0.9523
1140	8.769	380	B₂	0.9523
1130	8.849	14.8	B₂	0.9523
1123	8.903	0.377	A₁	0.9523
1115	8.967	0.0233	A₁	0.9523
1096	9.125	0.723	B₂	0.9523
1083	9.233	1.09	A₁	0.9523
1069	9.355	5.97	B₂	0.9523
1030	9.709	3.4	A₁	0.9563
1023	9.772	0.215	A₁	0.9563
1003	9.974	0.0006	B₁	0.9563
1001	9.989	8.9	B₂	0.9563
996.3	10.04	0.0575	B₁	0.9563
994.1	10.06	0	A₂	0.9563
991.8	10.08	0.0796	B₁	0.9563
990.4	10.1	0	A₂	0.9563
988.8	10.11	0	A₂	0.9563
986.4	10.14	20	B₂	0.9563
984.3	10.16	0.348	A₁	0.9563
973.9	10.27	21	A₁	0.9563
943.7	10.6	117	B₁	0.9563
940.7	10.63	0	A₂	0.9563
933.7	10.71	0.475	B₂	0.9563
925.7	10.8	79.2	B₁	0.9563
916.7	10.91	0	A₂	0.9563
909.6	10.99	1.13	B₁	0.9563
908.2	11.01	0.0909	B₂	0.9563
895.7	11.16	6.25	B₁	0.9563
894.5	11.18	4.88	A₁	0.9563
891.9	11.21	0	A₂	0.9563
853.7	11.71	14.3	A₁	0.9563
850.7	11.76	45.1	B₁	0.9563
846.6	11.81	2.14	B₂	0.9563
838.9	11.92	0.215	A₁	0.9563
829.5	12.06	11	B₂	0.9563
829	12.06	0	A₂	0.9563
818.9	12.21	1.97	B₁	0.9563
808.7	12.37	0	A₂	0.9563
803.9	12.44	2.01	B₂	0.9563
798.1	12.53	0	A₂	0.9563
797.7	12.54	39.7	B₁	0.9563
795.5	12.57	3.84	A₁	0.9563
778.1	12.85	0.797	B₁	0.9563
775.5	12.89	5.18	A₁	0.9563
769.9	12.99	0.224	B₁	0.9563
767.3	13.03	0.0239	B₂	0.9563
766.1	13.05	0	A₂	0.9563
765.1	13.07	0.229	B₁	0.9563
760.1	13.16	0	A₂	0.9563
747.6	13.38	0	A₂	0.9563
746.9	13.39	2.48	B₂	0.9563
744.2	13.44	4.76	B₁	0.9563
730	13.7	4.17	A₁	0.9563
722.9	13.83	1.59	B₁	0.9563
718.1	13.93	0.662	B₂	0.9563
708.3	14.12	0	A₂	0.9563
707.6	14.13	9.15	B₁	0.9563
705	14.18	1.3	A₁	0.9563
697.6	14.33	0	A₂	0.9563
692.9	14.43	0.0021	B₁	0.9563
685.7	14.58	0.708	B₁	0.9563
678.2	14.74	0.0118	A₁	0.9563
657	15.22	0	A₂	0.9563
655.7	15.25	1.18	B₂	0.9563
650.9	15.36	0.393	B₂	0.9563
641.2	15.6	0.311	A₁	0.9563
630.3	15.87	0.0066	A₁	0.9563
620.1	16.13	1.48	A₁	0.9563
619.6	16.14	0.482	B₂	0.9563
616.4	16.22	0.0026	B₁	0.9563
608.2	16.44	9.76	B₁	0.9563
606.1	16.5	0	A₂	0.9563
605	16.53	0.491	B₁	0.9563
597	16.75	0	A₂	0.9563
592.5	16.88	0.384	B₂	0.9563
591.4	16.91	1.62	A₁	0.9563
573.3	17.44	0.53	B₁	0.9563
571.6	17.49	0	A₂	0.9563
563.1	17.76	13.3	B₁	0.9563
561.8	17.8	0.0274	B₂	0.9563
558	17.92	0	A₂	0.9563
555.4	18.01	0.207	B₂	0.9563
552.6	18.1	13	B₁	0.9563
549	18.22	0	A₂	0.9563
545	18.35	0.485	A₁	0.9563
526.6	18.99	0.0577	B₂	0.9563
526	19.01	7.22	A₁	0.9563
519.9	19.24	0.0001	B₁	0.9563
516.3	19.37	0.122	B₂	0.9563
487.9	20.5	1.67	B₂	0.9563
482.6	20.72	6.21	A₁	0.9563
482.6	20.72	0	A₂	0.9563
477.7	20.93	7.65	A₁	0.9563
466.3	21.45	0.0171	B₂	0.9563
447.5	22.35	0.0275	B₁	0.9563
443.6	22.54	0	A₂	0.9563
442.1	22.62	0.412	A₁	0.9563
414.3	24.14	0.0079	B₂	0.9563
410.1	24.38	0.0368	B₁	0.9563
398.9	25.07	1.56	A₁	0.9563
391.7	25.53	0	A₂	0.9563
391.5	25.54	2.32	B₁	0.9563
386	25.91	0	A₂	0.9563
379	26.39	0.579	B₁	0.9563
371.2	26.94	4.19	A₁	0.9563
361.4	27.67	0.0272	B₁	0.9563
357	28.01	0	A₂	0.9563
339.7	29.43	2.86	B₂	0.9563
323.5	30.91	0.244	B₂	0.9563
323.1	30.95	0.0017	B₁	0.9563
320.8	31.17	0	A₂	0.9563
304.8	32.81	0.0025	A₁	0.9563
292.5	34.19	0	A₂	0.9563
289.7	34.51	0.363	B₁	0.9563
271.8	36.79	7.6	A₁	0.9563
256.6	38.98	1.18	B₁	0.9563
247.8	40.35	0	A₂	0.9563
240.4	41.6	5.11	B₂	0.9563
232.4	43.03	4.13	A₁	0.9563
228	43.86	0	A₂	0.9563
225	44.44	7.12	B₁	0.9563
216.5	46.19	0.0937	B₂	0.9563
213.4	46.85	0.748	B₁	0.9563
186.5	53.63	0	A₂	0.9563
169.5	59	1.32	B₁	0.9563
142.7	70.06	0.106	B₁	0.9563
130.6	76.55	0	A₂	0.9563
117.8	84.89	0	A₂	0.9563
113.1	88.4	0.107	B₁	0.9563
84.41	118.5	0.58	B₁	0.9563
71.56	139.7	0	A₂	0.9563
49.93	200.3	6.53	B₁	0.9563
39.88	250.8	0	A₂	0.9563
33.2	301.2	0.879	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq geom=check guess=check

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