NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3104	3.221	25.1	A'	0.9597
3102	3.224	30.4	A'	0.9597
3093	3.233	15.2	A'	0.9597
3089	3.237	24.4	A'	0.9597
3081	3.245	2.51	A'	0.9597
3079	3.247	7.02	A'	0.9597
3079	3.248	46.9	A'	0.9597
3077	3.25	35.6	A'	0.9597
3072	3.255	10.1	A'	0.9597
3072	3.256	37.7	A'	0.9597
3068	3.259	31.5	A'	0.9597
3067	3.261	32.8	A'	0.9597
3066	3.261	20.7	A'	0.9597
3060	3.268	7.41	A'	0.9597
3058	3.27	0.314	A'	0.9597
3052	3.276	0.525	A'	0.9597
3051	3.278	3.67	A'	0.9597
3048	3.28	6.56	A'	0.9597
3048	3.281	5.27	A'	0.9597
3045	3.284	6.42	A'	0.9597
1634	6.12	0.437	A'	0.9691
1627	6.146	1.41	A'	0.9691
1622	6.167	0.524	A'	0.9691
1614	6.196	0.283	A'	0.9691
1607	6.221	2.18	A'	0.9691
1599	6.255	3.05	A'	0.9691
1591	6.286	0.0905	A'	0.9691
1575	6.351	0.501	A'	0.9691
1570	6.371	0.22	A'	0.9691
1561	6.408	0.812	A'	0.9691
1546	6.466	3.3	A'	0.9691
1509	6.628	25.4	A'	0.9691
1503	6.654	25.5	A'	0.9691
1489	6.714	18.1	A'	0.9691
1477	6.771	1.84	A'	0.9691
1460	6.85	18.6	A'	0.9691
1448	6.905	0.751	A'	0.9691
1444	6.927	11.8	A'	0.9691
1438	6.956	2.76	A'	0.9691
1426	7.013	4.9	A'	0.9691
1421	7.036	1.84	A'	0.9691
1398	7.151	2.4	A'	0.9691
1394	7.173	0.331	A'	0.9691
1389	7.201	0.985	A'	0.9691
1363	7.334	4.63	A'	0.9691
1347	7.424	1.99	A'	0.9691
1335	7.493	2.94	A'	0.9691
1331	7.512	0.246	A'	0.9691
1313	7.618	0.674	A'	0.9691
1311	7.627	5.99	A'	0.9691
1308	7.645	0.31	A'	0.9691
1294	7.726	0.086	A'	0.9691
1285	7.783	0.657	A'	0.9691
1278	7.828	4.98	A'	0.9691
1252	7.985	0.657	A'	0.9691
1247	8.021	4.48	A'	0.9691
1243	8.044	0.0919	A'	0.9691
1232	8.117	2.07	A'	0.9691
1227	8.149	2.25	A'	0.9691
1214	8.236	0.292	A'	0.9691
1201	8.329	4.39	A'	0.9691
1197	8.351	3.35	A'	0.9691
1189	8.413	6.3	A'	0.9691
1174	8.517	4.68	A'	0.9691
1169	8.556	2.93	A'	0.9691
1160	8.62	0.009	A'	0.9691
1153	8.674	0.724	A'	0.9691
1146	8.728	0.395	A'	0.9691
1128	8.867	0.788	A'	0.9691
1113	8.983	0.198	A'	0.9691
1099	9.1	0.958	A'	0.9691
1070	9.35	3.44	A'	0.9794
1052	9.507	3.16	A'	0.9794
1036	9.654	4.52	A'	0.9794
1024	9.764	1.05	A'	0.9794
988.9	10.11	3.35	A'	0.9794
983.9	10.16	1.19	A'	0.9794
967.9	10.33	0	A"	0.9794
965.3	10.36	0	A"	0.9794
954.4	10.48	0.0027	A"	0.9794
954.1	10.48	0.0261	A"	0.9794
936.5	10.68	0.876	A'	0.9794
935.9	10.68	3.67	A"	0.9794
924.6	10.82	6.02	A"	0.9794
916.4	10.91	1.92	A"	0.9794
895.8	11.16	26.4	A"	0.9794
890	11.24	0.0614	A'	0.9794
886.7	11.28	5.22	A"	0.9794
875.6	11.42	27.7	A"	0.9794
870	11.49	9	A'	0.9794
866.8	11.54	1.74	A"	0.9794
861.5	11.61	17.2	A"	0.9794
854.7	11.7	2.57	A"	0.9794
841.6	11.88	0.0038	A"	0.9794
841	11.89	14.2	A"	0.9794
827.4	12.09	0.943	A'	0.9794
823.9	12.14	4.48	A"	0.9794
804.8	12.43	0.0567	A'	0.9794
802.1	12.47	19.9	A"	0.9794
779.3	12.83	0.609	A"	0.9794
776.7	12.88	1.61	A'	0.9794
766.2	13.05	0.993	A"	0.9794
760.7	13.15	35.7	A"	0.9794
747.8	13.37	15.5	A"	0.9794
745.2	13.42	0.0299	A"	0.9794
744.4	13.43	27	A"	0.9794
739.7	13.52	2.19	A'	0.9794
732.3	13.65	10.2	A"	0.9794
723.9	13.81	0.283	A'	0.9794
705.8	14.17	0.0808	A"	0.9794
697.7	14.33	3.52	A'	0.9794
690.2	14.49	0.181	A'	0.9794
683.9	14.62	0.537	A"	0.9794
657.8	15.2	7.9	A"	0.9794
638.4	15.66	1.98	A'	0.9794
633	15.8	0.187	A'	0.9794
625.5	15.99	8.2	A'	0.9794
604.3	16.55	0.298	A'	0.9794
574.8	17.4	3.43	A'	0.9794
555.9	17.99	0.729	A"	0.9794
549.2	18.21	4.2	A"	0.9794
546.5	18.3	3.49	A'	0.9794
544	18.38	0.0426	A"	0.9794
530.4	18.85	0.193	A"	0.9794
529.1	18.9	0.67	A'	0.9794
505.6	19.78	0.268	A'	0.9794
487.7	20.51	0.864	A'	0.9794
475.4	21.03	8.2	A"	0.9794
457.9	21.84	0.729	A"	0.9794
455.6	21.95	1.6	A"	0.9794
438.7	22.8	2.41	A'	0.9794
429.7	23.27	0.308	A"	0.9794
420.5	23.78	1.06	A"	0.9794
419.5	23.84	4.68	A'	0.9794
403.5	24.78	0.683	A"	0.9794
371.6	26.91	1.15	A'	0.9794
355.1	28.16	0.35	A"	0.9794
325.6	30.71	0.842	A'	0.9794
311.2	32.13	0.0773	A"	0.9794
292.8	34.15	0.0131	A'	0.9794
290.5	34.42	0.727	A"	0.9794
249.6	40.06	0.221	A"	0.9794
222.2	45.01	0.0551	A'	0.9794
219.4	45.57	0.864	A"	0.9794
198.8	50.31	0.297	A"	0.9794
194.4	51.43	0.0926	A'	0.9794
172.6	57.94	0.0347	A"	0.9794
131	76.32	0.0377	A'	0.9794
116.7	85.71	0.178	A"	0.9794
87.08	114.8	0.0896	A"	0.9794
75.93	131.7	0.198	A"	0.9794
68.34	146.3	0.0463	A'	0.9794
52.55	190.3	0.0181	A"	0.9794
38.88	257.2	0.325	A"	0.9794
20.16	495.9	0.0048	A"	0.9794
11.31	884.3	0.0051	A"	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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