NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3110	3.215	12.9	A'	0.9595
3106	3.219	30.3	A'	0.9595
3100	3.226	29.9	A'	0.9595
3089	3.237	10.6	A'	0.9595
3089	3.238	16.3	A'	0.9595
3079	3.248	49.1	A'	0.9595
3077	3.249	59.7	A'	0.9595
3076	3.251	9.85	A'	0.9595
3070	3.258	56	A'	0.9595
3069	3.258	30.1	A'	0.9595
3069	3.259	21.3	A'	0.9595
3062	3.266	20.1	A'	0.9595
3061	3.267	7.15	A'	0.9595
3054	3.274	12.6	A'	0.9595
3053	3.276	7.89	A'	0.9595
3051	3.278	4.2	A'	0.9595
3050	3.279	0.732	A'	0.9595
3049	3.28	10.1	A'	0.9595
3047	3.282	0.662	A'	0.9595
3045	3.284	7.63	A'	0.9595
1607	6.225	3.44	A'	0.9523
1600	6.249	0.513	A'	0.9523
1598	6.259	0.226	A'	0.9523
1593	6.278	0.742	A'	0.9523
1589	6.292	1.04	A'	0.9523
1587	6.3	0.759	A'	0.9523
1578	6.338	6.83	A'	0.9523
1572	6.361	1.89	A'	0.9523
1535	6.514	0.484	A'	0.9523
1533	6.524	0.897	A'	0.9523
1510	6.622	0.401	A'	0.9523
1500	6.665	23	A'	0.9523
1485	6.736	28.8	A'	0.9523
1477	6.77	6.05	A'	0.9523
1460	6.85	5.86	A'	0.9523
1450	6.895	0.778	A'	0.9523
1438	6.954	10.8	A'	0.9523
1430	6.992	3.32	A'	0.9523
1423	7.029	4.68	A'	0.9523
1422	7.034	1.53	A'	0.9523
1412	7.081	10.4	A'	0.9523
1410	7.093	0.336	A'	0.9523
1374	7.278	0.685	A'	0.9523
1366	7.323	2.48	A'	0.9523
1350	7.407	2.77	A'	0.9523
1345	7.437	0.275	A'	0.9523
1335	7.492	2.27	A'	0.9523
1330	7.52	3.93	A'	0.9523
1319	7.582	3.95	A'	0.9523
1315	7.607	0.369	A'	0.9523
1299	7.698	0.295	A'	0.9523
1287	7.769	2.29	A'	0.9523
1278	7.826	0.828	A'	0.9523
1269	7.883	5.06	A'	0.9523
1261	7.933	2.6	A'	0.9523
1251	7.996	5.01	A'	0.9523
1240	8.062	0.836	A'	0.9523
1228	8.145	4.27	A'	0.9523
1217	8.214	7.63	A'	0.9523
1213	8.243	4.28	A'	0.9523
1205	8.3	0.743	A'	0.9523
1195	8.37	3.2	A'	0.9523
1187	8.424	2.73	A'	0.9523
1179	8.48	5.73	A'	0.9523
1171	8.539	1.11	A'	0.9523
1169	8.554	0.0319	A'	0.9523
1164	8.591	3.85	A'	0.9523
1152	8.683	0.966	A'	0.9523
1144	8.745	0.234	A'	0.9523
1120	8.927	0.284	A'	0.9523
1099	9.096	0.489	A'	0.9523
1072	9.328	0.121	A'	0.9523
1041	9.608	1.63	A'	0.9563
1033	9.685	3.13	A'	0.9563
1022	9.783	3	A'	0.9563
986.2	10.14	0.0785	A"	0.9563
985.5	10.15	0.01	A"	0.9563
975	10.26	0.0563	A"	0.9563
972.6	10.28	0.0495	A'	0.9563
971.3	10.3	0.0088	A"	0.9563
964.6	10.37	0.0032	A"	0.9563
957	10.45	0.369	A"	0.9563
942.8	10.61	4.31	A'	0.9563
941.9	10.62	6.12	A"	0.9563
941.4	10.62	1.21	A"	0.9563
900.1	11.11	43.1	A"	0.9563
893.7	11.19	0.464	A'	0.9563
888	11.26	8.7	A"	0.9563
881.2	11.35	53	A"	0.9563
868.7	11.51	1.82	A'	0.9563
867.4	11.53	3.38	A"	0.9563
864.9	11.56	0.556	A"	0.9563
863.2	11.58	1.65	A"	0.9563
860.4	11.62	2.66	A'	0.9563
840.1	11.9	12.6	A'	0.9563
821.1	12.18	19.6	A"	0.9563
812.4	12.31	44	A"	0.9563
808.2	12.37	1.61	A"	0.9563
801.9	12.47	0.368	A'	0.9563
790.2	12.65	18.4	A"	0.9563
778.9	12.84	2.65	A"	0.9563
773.9	12.92	0.191	A"	0.9563
771	12.97	2.67	A'	0.9563
759.5	13.17	0.599	A"	0.9563
748.6	13.36	52.5	A"	0.9563
742.9	13.46	22.3	A"	0.9563
737.2	13.56	2.84	A'	0.9563
725.3	13.79	0.505	A"	0.9563
721.4	13.86	2.68	A'	0.9563
711.7	14.05	0.597	A'	0.9563
699.3	14.3	10.7	A"	0.9563
693.7	14.42	12	A'	0.9563
662.6	15.09	2.7	A'	0.9563
660.4	15.14	0.0066	A"	0.9563
632.6	15.81	4.36	A'	0.9563
617.7	16.19	4.01	A"	0.9563
589.1	16.98	7.52	A'	0.9563
582.1	17.18	0.544	A'	0.9563
581.2	17.21	1.24	A"	0.9563
560.8	17.83	0.0333	A'	0.9563
555.3	18.01	0.452	A"	0.9563
538.9	18.55	1.3	A"	0.9563
528.8	18.91	0.0699	A'	0.9563
526.1	19.01	0.367	A"	0.9563
516.2	19.37	0.796	A'	0.9563
512.7	19.5	0.245	A"	0.9563
508.4	19.67	0.796	A'	0.9563
495	20.2	8.33	A'	0.9563
482.4	20.73	0.742	A"	0.9563
453.7	22.04	7.52	A'	0.9563
432.9	23.1	15.2	A"	0.9563
423.3	23.62	0.684	A'	0.9563
419	23.87	0.0028	A"	0.9563
414.5	24.13	0.524	A"	0.9563
412	24.27	1.64	A'	0.9563
387.8	25.79	0.0735	A"	0.9563
351	28.49	0.458	A'	0.9563
344.9	28.99	0.359	A"	0.9563
322.8	30.98	1.61	A'	0.9563
307.8	32.49	0.0848	A"	0.9563
281.9	35.48	0.0069	A"	0.9563
246	40.65	3.48	A"	0.9563
235.9	42.4	0.413	A'	0.9563
209.9	47.65	0.384	A"	0.9563
198.2	50.46	1.14	A"	0.9563
192.1	52.06	0.144	A'	0.9563
156	64.08	0.438	A"	0.9563
142.1	70.4	0.0349	A"	0.9563
126.9	78.79	0.11	A'	0.9563
105	95.23	0.646	A"	0.9563
97.42	102.7	0.0219	A"	0.9563
67.76	147.6	0.134	A"	0.9563
56.66	176.5	0.0518	A'	0.9563
45.27	220.9	0.0097	A"	0.9563
24.92	401.3	0.0219	A"	0.9563
21.13	473.3	0.0778	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