NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3108	3.218	40.7	A'	0.9595
3100	3.225	21.3	A'	0.9595
3093	3.234	37	A'	0.9595
3090	3.236	8.95	A'	0.9595
3080	3.247	40.7	A'	0.9595
3079	3.248	60.2	A'	0.9595
3076	3.251	6.96	A'	0.9595
3070	3.257	41.2	A'	0.9595
3069	3.259	37.2	A'	0.9595
3062	3.266	23.2	A'	0.9595
3061	3.267	9.1	A'	0.9595
3055	3.274	7.05	A'	0.9595
3054	3.274	25.3	A'	0.9595
3051	3.278	3.25	A'	0.9595
3050	3.279	0.746	A'	0.9595
3050	3.279	4.78	A'	0.9595
3048	3.281	29.1	A'	0.9595
3047	3.282	5.2	A'	0.9595
3045	3.284	0.519	A'	0.9595
3044	3.285	1.07	A'	0.9595
1607	6.223	1.82	A'	0.9523
1604	6.236	2.27	A'	0.9523
1598	6.257	3.09	A'	0.9523
1593	6.277	0.954	A'	0.9523
1586	6.307	1.82	A'	0.9523
1577	6.343	7.1	A'	0.9523
1576	6.347	0.0341	A'	0.9523
1550	6.451	0.0619	A'	0.9523
1533	6.523	1.36	A'	0.9523
1526	6.552	3.7	A'	0.9523
1512	6.613	0.485	A'	0.9523
1504	6.651	8.62	A'	0.9523
1496	6.684	0.596	A'	0.9523
1476	6.776	21.9	A'	0.9523
1462	6.838	1.37	A'	0.9523
1449	6.901	12.7	A'	0.9523
1443	6.931	0.296	A'	0.9523
1426	7.01	1.26	A'	0.9523
1422	7.033	1.41	A'	0.9523
1411	7.087	10.5	A'	0.9523
1405	7.12	2.22	A'	0.9523
1390	7.192	0.188	A'	0.9523
1378	7.257	0.629	A'	0.9523
1369	7.305	0.253	A'	0.9523
1353	7.389	0.619	A'	0.9523
1345	7.433	0.26	A'	0.9523
1335	7.489	9.43	A'	0.9523
1318	7.588	2.7	A'	0.9523
1316	7.599	3.08	A'	0.9523
1301	7.685	0.728	A'	0.9523
1301	7.689	0.715	A'	0.9523
1292	7.74	3.44	A'	0.9523
1286	7.778	5.96	A'	0.9523
1267	7.892	5.13	A'	0.9523
1262	7.923	6.3	A'	0.9523
1249	8.003	1.11	A'	0.9523
1238	8.077	0.649	A'	0.9523
1234	8.106	3.15	A'	0.9523
1226	8.158	8.24	A'	0.9523
1213	8.243	2.03	A'	0.9523
1201	8.328	0.12	A'	0.9523
1196	8.361	0.277	A'	0.9523
1193	8.379	1.36	A'	0.9523
1184	8.443	0.47	A'	0.9523
1174	8.515	1.21	A'	0.9523
1171	8.542	2.97	A'	0.9523
1167	8.572	0.101	A'	0.9523
1147	8.718	2.18	A'	0.9523
1142	8.76	0.536	A'	0.9523
1140	8.771	2.02	A'	0.9523
1100	9.094	1.43	A'	0.9523
1070	9.35	0.574	A'	0.9523
1039	9.628	3.18	A'	0.9563
1031	9.701	3.68	A'	0.9563
1007	9.929	0.711	A'	0.9563
986.3	10.14	0.0854	A"	0.9563
985	10.15	0	A"	0.9563
978.1	10.22	1.39	A'	0.9563
973.5	10.27	0.063	A"	0.9563
966.2	10.35	0.237	A"	0.9563
956.3	10.46	0.509	A"	0.9563
941.7	10.62	6.47	A"	0.9563
941	10.63	4.5	A"	0.9563
914	10.94	1.39	A"	0.9563
911.8	10.97	96.4	A"	0.9563
897.2	11.15	8.01	A'	0.9563
888	11.26	0.0001	A"	0.9563
877.8	11.39	0.0261	A"	0.9563
872.8	11.46	1.17	A'	0.9563
868.1	11.52	3.06	A"	0.9563
863.4	11.58	3.11	A"	0.9563
862.4	11.59	0.621	A'	0.9563
853.4	11.72	0.137	A"	0.9563
850.1	11.76	5.09	A'	0.9563
831.7	12.02	8.62	A"	0.9563
817.6	12.23	54.1	A"	0.9563
813.6	12.29	7.66	A'	0.9563
804.1	12.44	0.705	A"	0.9563
802.5	12.46	8.67	A'	0.9563
797.7	12.54	26.7	A"	0.9563
773.5	12.93	4.08	A"	0.9563
768.6	13.01	0.34	A"	0.9563
768.3	13.02	0.126	A'	0.9563
757.2	13.21	0.147	A'	0.9563
749.1	13.35	27.9	A"	0.9563
746	13.41	24.1	A"	0.9563
742.9	13.46	23.9	A"	0.9563
725.3	13.79	4.13	A"	0.9563
721.6	13.86	0.307	A'	0.9563
711.4	14.06	0	A"	0.9563
707.1	14.14	8.69	A'	0.9563
687.7	14.54	7.14	A'	0.9563
670.2	14.92	2.02	A"	0.9563
667.9	14.97	0.529	A'	0.9563
641.4	15.59	0.816	A'	0.9563
632	15.82	1.33	A"	0.9563
616	16.23	6.32	A'	0.9563
574.4	17.41	1.96	A'	0.9563
571.1	17.51	1.73	A"	0.9563
548.9	18.22	0.268	A'	0.9563
546.5	18.3	4.2	A"	0.9563
542.7	18.43	0.173	A'	0.9563
529.3	18.89	0.0052	A"	0.9563
522.9	19.12	0.0021	A"	0.9563
513.8	19.46	3.63	A'	0.9563
501.4	19.95	2.21	A'	0.9563
490.5	20.39	1.05	A'	0.9563
481.8	20.76	2.5	A"	0.9563
464.2	21.54	8.18	A'	0.9563
459.1	21.78	0.0102	A"	0.9563
457.4	21.86	7.97	A"	0.9563
428.8	23.32	1.62	A'	0.9563
423.2	23.63	5.98	A"	0.9563
413.9	24.16	1.53	A"	0.9563
409.8	24.4	2.04	A'	0.9563
379.2	26.37	0.114	A"	0.9563
368.7	27.13	0.255	A"	0.9563
356	28.09	1.7	A'	0.9563
315.3	31.71	0.0358	A"	0.9563
295.1	33.89	1.05	A'	0.9563
288.7	34.64	0.866	A"	0.9563
242.8	41.19	3.72	A"	0.9563
233.9	42.75	0.118	A'	0.9563
228.7	43.72	0.531	A"	0.9563
196.4	50.92	0.363	A"	0.9563
182.8	54.71	0.0817	A'	0.9563
163.3	61.26	0.721	A"	0.9563
142.4	70.23	0.066	A"	0.9563
123.5	80.98	0.0131	A'	0.9563
110.2	90.75	0.286	A"	0.9563
86.52	115.6	0.0173	A"	0.9563
69.6	143.7	0.0038	A"	0.9563
61.02	163.9	0.179	A'	0.9563
46.16	216.6	0.0237	A"	0.9563
30.16	331.6	0.0006	A"	0.9563
17.19	581.8	0.0953	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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