NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3138	3.187	0.6254	A₁	0.9595
3131	3.193	0.0754	B₂	0.9595
3102	3.223	1.555	A₁	0.9595
3102	3.224	0.0017	B₂	0.9595
3093	3.234	1.541	A₁	0.9595
3092	3.234	18.51	B₂	0.9595
3091	3.236	15.32	A₁	0.9595
3089	3.237	2.012	B₂	0.9595
3076	3.251	0.3494	A₁	0.9595
3076	3.251	0.4403	B₂	0.9595
3074	3.253	0.4294	A₁	0.9595
3073	3.255	0.2012	B₂	0.9595
1616	6.188	57.36	A₁	0.9523
1606	6.226	25.25	B₂	0.9523
1585	6.31	8.453	A₁	0.9523
1585	6.311	54.1	B₂	0.9523
1571	6.365	19.66	A₁	0.9523
1520	6.58	0.0021	A₁	0.9523
1514	6.606	0.4356	B₂	0.9523
1491	6.705	2.696	A₁	0.9523
1489	6.715	11.2	B₂	0.9523
1464	6.83	0.0001	B₂	0.9523
1440	6.943	23.96	B₂	0.9523
1435	6.969	0.2484	A₁	0.9523
1427	7.01	7.611	A₁	0.9523
1425	7.019	3.603	B₂	0.9523
1419	7.047	0.2928	A₁	0.9523
1389	7.199	6.792	A₁	0.9523
1389	7.201	7.385	B₂	0.9523
1380	7.245	12.59	B₂	0.9523
1361	7.348	49.02	A₁	0.9523
1348	7.42	17.98	B₂	0.9523
1333	7.499	27.93	A₁	0.9523
1317	7.595	26.58	B₂	0.9523
1305	7.664	42.87	A₁	0.9523
1246	8.026	0.004	B₂	0.9523
1232	8.12	1.584	A₁	0.9523
1222	8.186	10.2	A₁	0.9523
1218	8.213	1.968	B₂	0.9523
1218	8.213	0.5291	A₁	0.9523
1211	8.255	2.007	B₂	0.9523
1183	8.451	8.06	B₂	0.9523
1167	8.568	1.709	A₁	0.9523
1164	8.593	1.299	A₁	0.9523
1158	8.636	0.7517	B₂	0.9523
1146	8.723	9.842	B₂	0.9523
1139	8.781	0.515	B₂	0.9523
1136	8.804	2.071	A₁	0.9523
1021	9.795	0.0169	A₁	0.9563
1000	9.998	0.0288	B₁	0.9563
993.9	10.06	0	A₂	0.9563
991.5	10.09	0.4202	A₁	0.9563
988.8	10.11	0.0397	B₂	0.9563
986.7	10.13	0.0279	B₁	0.9563
976.9	10.24	0	A₂	0.9563
971.9	10.29	3.661	B₁	0.9563
962.2	10.39	0	A₂	0.9563
935.8	10.69	0.0356	B₂	0.9563
874.9	11.43	172.7	B₁	0.9563
855.9	11.68	0	A₂	0.9563
845.5	11.83	16.74	B₁	0.9563
828.4	12.07	0.6754	B₁	0.9563
811	12.33	3.056	B₁	0.9563
809.3	12.36	0	A₂	0.9563
807.7	12.38	5.557	B₂	0.9563
803.2	12.45	2.171	A₁	0.9563
782.4	12.78	1.931	B₂	0.9563
773	12.94	3.023	A₁	0.9563
772.3	12.95	0	A₂	0.9563
765.4	13.06	2.061	B₁	0.9563
759.3	13.17	0	A₂	0.9563
687.5	14.55	0.842	A₁	0.9563
680.7	14.69	0.8266	B₂	0.9563
670.9	14.9	0.0695	A₁	0.9563
659.5	15.16	1.234	B₁	0.9563
657.8	15.2	0	A₂	0.9563
647.4	15.45	0.0153	B₂	0.9563
642.8	15.56	0.4774	B₁	0.9563
556.5	17.97	0.0074	A₁	0.9563
552.5	18.1	14.86	B₁	0.9563
545.5	18.33	27.59	B₁	0.9563
538.9	18.56	0	A₂	0.9563
513.5	19.48	0	A₂	0.9563
499.3	20.03	0.125	A₁	0.9563
491.2	20.36	0.0086	B₂	0.9563
474.5	21.08	0.054	B₂	0.9563
469.9	21.28	0.0039	A₁	0.9563
444.1	22.52	0.5924	B₁	0.9563
439.8	22.74	0	A₂	0.9563
382.2	26.16	1.769	A₁	0.9563
379.9	26.32	2.638	B₂	0.9563
364.4	27.44	1.412	B₂	0.9563
364.2	27.46	0.0139	A₁	0.9563
297.8	33.58	0.0622	B₁	0.9563
296	33.79	0.1915	B₁	0.9563
289.2	34.58	0	A₂	0.9563
285	35.09	0	A₂	0.9563
223.4	44.77	0.1743	B₁	0.9563
157.2	63.61	0	A₂	0.9563
124.5	80.35	10.24	B₁	0.9563
87.74	114	0.109	B₁	0.9563
86.36	115.8	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq geom=check guess=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