NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3087	3.239	4.353	A₁	0.9595
3087	3.24	81.28	B₂	0.9595
3074	3.253	51.62	A₁	0.9595
3074	3.253	10.07	B₂	0.9595
3061	3.266	12.04	A₁	0.9595
3061	3.267	0.2199	B₂	0.9595
3051	3.278	13.18	A₁	0.9595
3049	3.28	0.0165	B₂	0.9595
3046	3.282	0.4094	A₁	0.9595
1605	6.229	7.224	A₁	0.9523
1599	6.254	1.946	B₂	0.9523
1563	6.397	1.475	B₂	0.9523
1515	6.599	4.349	B₂	0.9523
1503	6.654	0.6489	A₁	0.9523
1467	6.817	0.0946	A₁	0.9523
1444	6.927	2.647	A₁	0.9523
1437	6.957	3.32	B₂	0.9523
1386	7.215	0.1224	B₂	0.9523
1338	7.474	0.3211	A₁	0.9523
1337	7.481	1.542	B₂	0.9523
1321	7.571	4.365	B₂	0.9523
1292	7.737	0.2521	A₁	0.9523
1259	7.941	0.1098	A₁	0.9523
1241	8.056	7.075	A₁	0.9523
1210	8.262	0.1403	B₂	0.9523
1176	8.504	0.6802	B₂	0.9523
1171	8.541	0.4962	A₁	0.9523
1154	8.666	0.0419	B₂	0.9523
1140	8.771	3.348	A₁	0.9523
1091	9.162	0.2074	B₂	0.9523
1000	9.996	0.0015	A₁	0.9563
996.3	10.04	4.801	B₂	0.9563
988.6	10.12	0.0458	B₁	0.9563
987.8	10.12	0	A₂	0.9563
957.2	10.45	3.702	B₁	0.9563
954.5	10.48	0	A₂	0.9563
919.7	10.87	0.112	B₂	0.9563
894	11.19	0.7749	A₁	0.9563
888.5	11.26	26	B₁	0.9563
852.8	11.73	0	A₂	0.9563
838.8	11.92	17.88	B₁	0.9563
801.2	12.48	0.1407	B₂	0.9563
761.9	13.12	24.95	B₁	0.9563
754.7	13.25	0	A₂	0.9563
737.3	13.56	0.4454	A₁	0.9563
735.3	13.6	0	A₂	0.9563
729.5	13.71	66.74	B₁	0.9563
647.5	15.44	0.7169	A₁	0.9563
631.5	15.84	0.6998	A₁	0.9563
607.4	16.46	5.334	B₂	0.9563
575.3	17.38	0.0321	B₁	0.9563
530.6	18.85	0.0081	B₂	0.9563
495.8	20.17	11.63	B₁	0.9563
494.1	20.24	0	A₂	0.9563
462.6	21.62	0	A₂	0.9563
389.1	25.7	0.0003	A₁	0.9563
382.9	26.12	1.737	B₁	0.9563
379.1	26.38	0.4478	B₂	0.9563
263	38.02	0.2911	B₁	0.9563
228.3	43.81	0	A₂	0.9563
227.8	43.9	1.818	A₁	0.9563
118.7	84.28	0	A₂	0.9563
87.25	114.6	1.529	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=1) 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