NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3094	3.232	0	A_G	0.9595
3094	3.232	29.66	B_U	0.9595
3092	3.234	23.77	B_U	0.9595
3092	3.235	0	A_G	0.9595
3091	3.235	0	A_G	0.9595
3091	3.235	1.883	B_U	0.9595
3077	3.25	0.6325	B_U	0.9595
3077	3.25	0	A_G	0.9595
3077	3.25	0	A_G	0.9595
3076	3.251	1.635	B_U	0.9595
3075	3.252	0.0887	B_U	0.9595
3075	3.252	0	A_G	0.9595
1601	6.244	0	A_G	0.9523
1571	6.367	4.532	B_U	0.9523
1555	6.429	0	A_G	0.9523
1543	6.48	455.3	B_U	0.9523
1517	6.59	0	A_G	0.9523
1499	6.672	23.22	B_U	0.9523
1492	6.704	30.95	B_U	0.9523
1473	6.788	0	A_G	0.9523
1465	6.827	5.52	B_U	0.9523
1452	6.886	0	A_G	0.9523
1450	6.897	0.4454	B_U	0.9523
1436	6.962	0	A_G	0.9523
1420	7.042	0	A_G	0.9523
1416	7.063	1.643	B_U	0.9523
1390	7.195	0	A_G	0.9523
1382	7.234	0	A_G	0.9523
1373	7.283	44.09	B_U	0.9523
1347	7.422	149.8	B_U	0.9523
1344	7.441	200	B_U	0.9523
1342	7.452	0	A_G	0.9523
1312	7.62	1.885	B_U	0.9523
1303	7.675	37.98	B_U	0.9523
1290	7.755	0	A_G	0.9523
1239	8.072	0	A_G	0.9523
1235	8.097	0	A_G	0.9523
1215	8.228	3.197	B_U	0.9523
1215	8.233	0	A_G	0.9523
1207	8.282	72.86	B_U	0.9523
1203	8.31	17.02	B_U	0.9523
1167	8.57	0	A_G	0.9523
1159	8.626	0	A_G	0.9523
1156	8.648	0.6879	B_U	0.9523
1140	8.771	37.08	B_U	0.9523
1136	8.803	4.264	B_U	0.9523
1128	8.867	11.88	B_U	0.9523
1026	9.745	0	A_G	0.9563
998.4	10.02	0	B_G	0.9563
996	10.04	0	A_G	0.9563
994.1	10.06	0.0226	A_U	0.9563
988.3	10.12	0.8013	A_U	0.9563
984	10.16	0	A_G	0.9563
979.6	10.21	0	B_G	0.9563
973.3	10.27	0	B_G	0.9563
965.2	10.36	0	A_U	0.9563
926.6	10.79	0	A_G	0.9563
879.2	11.37	190.5	A_U	0.9563
858.5	11.65	0	B_G	0.9563
854.6	11.7	0	B_G	0.9563
818.8	12.21	0.1255	A_U	0.9563
804.2	12.43	1.034	A_U	0.9563
803.4	12.45	5.907	B_U	0.9563
782.5	12.78	32.6	B_U	0.9563
779.3	12.83	0	B_G	0.9563
775.6	12.89	0	B_G	0.9563
766.5	13.05	0.2916	B_U	0.9563
762.1	13.12	13.43	B_U	0.9563
758.5	13.18	0.0003	A_U	0.9563
741.2	13.49	0.0008	A_U	0.9563
726.5	13.77	0	A_G	0.9563
676.1	14.79	0	A_G	0.9563
668.4	14.96	0	A_G	0.9563
664.7	15.04	1.09	B_U	0.9563
653.5	15.3	0	B_G	0.9563
650.5	15.37	0	B_G	0.9563
634.6	15.76	0	A_G	0.9563
624.3	16.02	0	B_G	0.9563
549.5	18.2	29.38	A_U	0.9563
546.9	18.29	1.121	B_U	0.9563
537.6	18.6	0.2705	A_U	0.9563
514.4	19.44	1.274	A_U	0.9563
493.4	20.27	0.0029	A_U	0.9563
490.2	20.4	0	A_G	0.9563
469.5	21.3	0	A_G	0.9563
468.6	21.34	0	A_G	0.9563
463.7	21.56	1.891	B_U	0.9563
434.6	23.01	0	B_G	0.9563
430.2	23.24	0	B_G	0.9563
378.2	26.44	6.556	B_U	0.9563
373.7	26.76	0.084	B_U	0.9563
363.9	27.48	0	A_G	0.9563
291.2	34.34	0.0135	A_U	0.9563
289.6	34.53	0	B_G	0.9563
288.3	34.69	0.1468	A_U	0.9563
274.5	36.43	0	B_G	0.9563
217.5	45.98	0	B_G	0.9563
157.5	63.51	0	B_G	0.9563
120.2	83.17	10.48	A_U	0.9563
88.11	113.5	0.0067	A_U	0.9563
84.7	118.1	0.1145	A_U	0.9563
48.26	207.2	0	A_G	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G scfcyc=128 freq guess=(check) geom=check

You are kindly asked to consider the following references for citation when using the database:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS