NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3108	3.218	2.074	A₁	0.9597
3108	3.218	10.57	B₂	0.9597
3108	3.218	8.489	A₁	0.9597
3085	3.241	5.655	B₂	0.9597
3085	3.241	5.615	A₁	0.9597
3085	3.242	0.0081	B₂	0.9597
3083	3.244	0	A₁	0.9597
3083	3.244	0.7252	A₁	0.9597
3083	3.244	0.6789	B₂	0.9597
3076	3.251	1.669	B₂	0.9597
3076	3.251	0.774	A₁	0.9597
3076	3.251	0.902	A₁	0.9597
1599	6.253	410.3	B₂	0.9691
1599	6.253	410.2	A₁	0.9691
1570	6.369	69.9	B₂	0.9691
1570	6.369	69.94	A₁	0.9691
1569	6.372	0.0088	A₁	0.9691
1531	6.531	0.0001	B₂	0.9691
1516	6.597	10.61	B₂	0.9691
1516	6.597	10.59	A₁	0.9691
1479	6.763	0	A₁	0.9691
1458	6.858	0.0001	B₂	0.9691
1449	6.901	39.44	B₂	0.9691
1449	6.901	39.44	A₁	0.9691
1415	7.066	188.6	B₂	0.9691
1415	7.066	188.5	A₁	0.9691
1410	7.09	0.0038	B₂	0.9691
1376	7.269	8.669	A₁	0.9691
1376	7.269	8.656	B₂	0.9691
1370	7.302	0.0001	B₂	0.9691
1352	7.399	0.1577	B₂	0.9691
1352	7.399	0.1622	A₁	0.9691
1317	7.593	0	A₁	0.9691
1265	7.905	20.19	B₂	0.9691
1265	7.905	20.15	A₁	0.9691
1204	8.303	0.0006	A₁	0.9691
1201	8.325	88.96	B₂	0.9691
1201	8.325	89.02	A₁	0.9691
1194	8.377	0.0006	B₂	0.9691
1191	8.399	99.02	A₁	0.9691
1191	8.399	98.98	B₂	0.9691
1178	8.488	0	B₂	0.9691
1117	8.95	0.0713	B₂	0.9691
1117	8.95	0.0716	A₁	0.9691
1088	9.19	0	A₁	0.9794
1067	9.373	0.4018	B₂	0.9794
1067	9.373	0.4028	A₁	0.9794
1049	9.535	0	B₂	0.9794
1021	9.791	1.251	B₁	0.9794
1018	9.828	0	A₂	0.9794
1017	9.828	0.0001	B₁	0.9794
990.7	10.09	0	A₂	0.9794
990.7	10.09	0	B₁	0.9794
974	10.27	0	A₂	0.9794
941.9	10.62	62.22	B₁	0.9794
922.2	10.84	0	A₂	0.9794
922.1	10.84	0.0002	B₁	0.9794
917	10.9	17.31	B₂	0.9794
917	10.9	17.32	A₁	0.9794
819	12.21	0	A₂	0.9794
819	12.21	0	B₁	0.9794
811.2	12.33	0	A₁	0.9794
807.6	12.38	17.22	B₁	0.9794
785	12.74	16.68	B₂	0.9794
785	12.74	16.68	A₁	0.9794
772.5	12.94	52.7	B₁	0.9794
725.1	13.79	0	B₁	0.9794
725.1	13.79	0	A₂	0.9794
650.5	15.37	0.4299	A₁	0.9794
650.5	15.37	0.4294	B₂	0.9794
640.2	15.62	0	A₁	0.9794
594.8	16.81	0.0004	B₁	0.9794
594.8	16.81	0	A₂	0.9794
591.7	16.9	30.88	B₁	0.9794
564.6	17.71	11.75	B₂	0.9794
564.6	17.71	11.75	A₁	0.9794
552.1	18.11	0	B₂	0.9794
532.9	18.77	0	A₂	0.9794
483.1	20.7	1.68	B₁	0.9794
475.3	21.04	0	B₁	0.9794
475.3	21.04	0	A₂	0.9794
458.6	21.81	0	A₁	0.9794
445	22.47	0	B₂	0.9794
376.6	26.55	11.88	B₂	0.9794
376.6	26.55	11.87	A₁	0.9794
354.7	28.2	0	B₁	0.9794
354.7	28.2	0	A₂	0.9794
307.8	32.49	0.0092	B₂	0.9794
307.8	32.49	0.0092	A₁	0.9794
261.9	38.18	8.092	B₁	0.9794
244.8	40.85	0	B₁	0.9794
244.8	40.85	0	A₂	0.9794
188.3	53.12	0	A₂	0.9794
101.6	98.42	9.689	B₁	0.9794
93.02	107.5	0.0001	B₁	0.9794
93	107.5	0	A₂	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:

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