NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3088	3.239	19.4	A'	0.9597
3076	3.251	0.525	A'	0.9597
3076	3.252	191	A'	0.9597
3070	3.258	1.88	A'	0.9597
3068	3.259	44.3	A'	0.9597
3067	3.261	74.9	A'	0.9597
3066	3.261	8.39	A'	0.9597
3060	3.268	20.6	A'	0.9597
3060	3.268	10.3	A'	0.9597
3053	3.276	1.46	A'	0.9597
3052	3.276	12	A'	0.9597
3052	3.277	5.78	A'	0.9597
3051	3.278	26.2	A'	0.9597
3049	3.28	1.93	A'	0.9597
3049	3.28	0.963	A'	0.9597
3049	3.28	2.21	A'	0.9597
3047	3.282	0.236	A'	0.9597
3047	3.282	0.983	A'	0.9597
1633	6.123	1.25	A'	0.9691
1624	6.157	2.73	A'	0.9691
1618	6.181	18.6	A'	0.9691
1617	6.184	1.34	A'	0.9691
1591	6.284	0.425	A'	0.9691
1590	6.291	5.36	A'	0.9691
1584	6.311	18.3	A'	0.9691
1582	6.319	4.13	A'	0.9691
1576	6.345	2.01	A'	0.9691
1569	6.373	6.6	A'	0.9691
1551	6.448	1.84	A'	0.9691
1550	6.453	0.222	A'	0.9691
1508	6.633	0.617	A'	0.9691
1483	6.741	0.0626	A'	0.9691
1483	6.742	5.38	A'	0.9691
1475	6.78	2.53	A'	0.9691
1473	6.79	3.6	A'	0.9691
1471	6.797	9.93	A'	0.9691
1454	6.879	0.121	A'	0.9691
1449	6.901	3.66	A'	0.9691
1438	6.956	19.1	A'	0.9691
1430	6.994	29.8	A'	0.9691
1421	7.038	2.35	A'	0.9691
1420	7.043	0.572	A'	0.9691
1408	7.101	0.0104	A'	0.9691
1403	7.126	10.8	A'	0.9691
1387	7.208	1.67	A'	0.9691
1386	7.217	0.301	A'	0.9691
1381	7.24	1.03	A'	0.9691
1381	7.24	1.46	A'	0.9691
1366	7.319	0.0457	A'	0.9691
1355	7.378	2.85	A'	0.9691
1340	7.464	2.09	A'	0.9691
1338	7.471	0.0508	A'	0.9691
1336	7.484	0.264	A'	0.9691
1318	7.586	0.97	A'	0.9691
1308	7.647	2.15	A'	0.9691
1307	7.648	9.77	A'	0.9691
1294	7.728	2.96	A'	0.9691
1271	7.867	1.4	A'	0.9691
1270	7.871	3.46	A'	0.9691
1233	8.113	4.17	A'	0.9691
1233	8.113	0.0307	A'	0.9691
1220	8.2	3.13	A'	0.9691
1216	8.222	1.79	A'	0.9691
1203	8.316	1.51	A'	0.9691
1199	8.337	10.9	A'	0.9691
1197	8.355	4.07	A'	0.9691
1180	8.474	0.0398	A'	0.9691
1177	8.498	6.06	A'	0.9691
1173	8.525	3.77	A'	0.9691
1160	8.622	2.49	A'	0.9691
1146	8.726	0.0128	A'	0.9691
1144	8.741	0.0018	A'	0.9691
1118	8.947	4.9	A'	0.9691
1110	9.009	0.502	A'	0.9691
1086	9.211	0.228	A'	0.9794
1080	9.257	7.07	A'	0.9794
1076	9.294	0.422	A'	0.9794
1071	9.339	0.0508	A'	0.9794
1047	9.552	0.167	A'	0.9794
990.3	10.1	0.0135	A'	0.9794
974.4	10.26	1.19	A'	0.9794
958.4	10.43	0.0024	A"	0.9794
958.3	10.43	1.07	A"	0.9794
956.3	10.46	0	A"	0.9794
948.5	10.54	1.2	A"	0.9794
948.3	10.55	0	A"	0.9794
947.8	10.55	1.8	A'	0.9794
939.7	10.64	0.424	A'	0.9794
920.4	10.87	0.0589	A'	0.9794
896.9	11.15	30.3	A"	0.9794
893.3	11.19	0.0001	A"	0.9794
882.9	11.33	89.3	A"	0.9794
877.1	11.4	0.0001	A"	0.9794
870.3	11.49	33.5	A"	0.9794
851.8	11.74	4.27	A"	0.9794
848	11.79	0	A"	0.9794
840.6	11.9	0.425	A'	0.9794
837.3	11.94	0	A"	0.9794
824.6	12.13	6.35	A'	0.9794
814.5	12.28	32.8	A"	0.9794
808.6	12.37	0	A"	0.9794
802.4	12.46	0.902	A'	0.9794
789.2	12.67	0.061	A"	0.9794
786.5	12.71	11	A"	0.9794
786.2	12.72	0.0003	A"	0.9794
776.1	12.88	0.122	A'	0.9794
760.2	13.15	0.034	A'	0.9794
759.6	13.16	0	A"	0.9794
758.1	13.19	15.1	A"	0.9794
742.3	13.47	0	A"	0.9794
741.5	13.49	0.124	A'	0.9794
737.1	13.57	6.86	A"	0.9794
727.4	13.75	0.0012	A'	0.9794
724.7	13.8	0	A"	0.9794
697.2	14.34	1.28	A'	0.9794
693.8	14.41	0	A"	0.9794
685	14.6	13.3	A"	0.9794
676.2	14.79	0	A"	0.9794
652.4	15.33	2.31	A"	0.9794
645.6	15.49	0.0216	A'	0.9794
635.3	15.74	0.981	A'	0.9794
617	16.21	1.81	A'	0.9794
617	16.21	3.12	A"	0.9794
604.6	16.54	0	A"	0.9794
603.5	16.57	17.8	A'	0.9794
573.6	17.43	0.0512	A"	0.9794
566.5	17.65	3.69	A'	0.9794
563.4	17.75	0	A"	0.9794
555.7	17.99	3	A'	0.9794
554	18.05	0.166	A'	0.9794
537.6	18.6	1.73	A'	0.9794
537.2	18.61	0	A"	0.9794
528.3	18.93	0.108	A"	0.9794
511.7	19.54	0	A"	0.9794
511.2	19.56	0.0816	A'	0.9794
506.6	19.74	0.25	A"	0.9794
503.5	19.86	0.001	A'	0.9794
490.9	20.37	1.38	A'	0.9794
484.4	20.64	0.0837	A'	0.9794
475.9	21.01	0.516	A'	0.9794
475.5	21.03	0	A"	0.9794
464.5	21.53	0.0023	A"	0.9794
435.1	22.99	5.05	A'	0.9794
428.4	23.34	0.0551	A'	0.9794
389	25.71	0	A"	0.9794
374.5	26.7	0.351	A'	0.9794
365.5	27.36	0	A"	0.9794
355.7	28.12	3.4	A"	0.9794
345	28.99	0.503	A"	0.9794
341.3	29.3	0.727	A'	0.9794
322.2	31.04	5.18	A'	0.9794
309.5	32.31	0	A"	0.9794
291.9	34.26	0.0814	A"	0.9794
271.6	36.81	0	A"	0.9794
237.7	42.07	5.51	A'	0.9794
231.8	43.14	0.0123	A"	0.9794
223.5	44.75	0.385	A'	0.9794
213.2	46.91	2.82	A"	0.9794
197.1	50.73	0	A"	0.9794
184.6	54.17	0	A"	0.9794
164.4	60.83	2.16	A"	0.9794
148.3	67.44	0	A"	0.9794
124.6	80.27	0.0465	A"	0.9794
115.5	86.57	0.194	A'	0.9794
80.19	124.7	0.904	A"	0.9794
64.11	156	0	A"	0.9794
34.62	288.8	0	A"	0.9794
26.73	374.1	0.138	A"	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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