NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3624	2.759	19.03	B₂	0.9595
3516	2.845	48.12	A₁	0.9595
3083	3.243	0.0017	A₁	0.9595
3082	3.244	98.01	B₂	0.9595
3068	3.26	99.81	A₁	0.9595
3067	3.26	0	B₂	0.9595
3057	3.271	4.038	A₁	0.9595
3052	3.277	0.2847	B₂	0.9595
3051	3.278	4.549	A₁	0.9595
3047	3.282	9.247	A₁	0.9595
3047	3.282	0.1706	B₂	0.9595
1640	6.099	224.3	A₁	0.9523
1605	6.23	8.347	A₁	0.9523
1598	6.257	20.09	B₂	0.9523
1558	6.42	20.01	B₂	0.9523
1535	6.514	37.21	A₁	0.9523
1516	6.597	0.2987	B₂	0.9523
1478	6.768	6.92	A₁	0.9523
1449	6.9	13.71	B₂	0.9523
1442	6.936	0.552	A₁	0.9523
1411	7.088	119.5	A₁	0.9523
1393	7.179	3.996	B₂	0.9523
1361	7.345	30.37	B₂	0.9523
1347	7.426	70.23	A₁	0.9523
1322	7.566	15.95	B₂	0.9523
1287	7.771	2.968	A₁	0.9523
1256	7.959	12.9	A₁	0.9523
1233	8.111	0.0832	B₂	0.9523
1193	8.381	1.607	B₂	0.9523
1186	8.431	0.7418	A₁	0.9523
1168	8.564	3.313	A₁	0.9523
1163	8.597	3.574	B₂	0.9523
1099	9.103	4.368	B₂	0.9523
1095	9.128	0.8924	B₂	0.9523
1091	9.169	22.51	A₁	0.9523
1016	9.843	0.5747	A₁	0.9563
1006	9.94	11.85	B₂	0.9563
979.3	10.21	0.7837	B₁	0.9563
977.6	10.23	0	A₂	0.9563
931.5	10.73	2.987	B₁	0.9563
929.6	10.76	0	A₂	0.9563
902.3	11.08	0.1019	B₂	0.9563
868.9	11.51	0.7461	A₁	0.9563
865.9	11.55	32.8	B₁	0.9563
835.3	11.97	0	A₂	0.9563
814.7	12.27	22.31	B₁	0.9563
811.8	12.32	0.4573	B₂	0.9563
783.3	12.77	1.129	B₁	0.9563
741.8	13.48	0	A₂	0.9563
727.9	13.74	0	A₂	0.9563
715.2	13.98	75.8	B₁	0.9563
690.6	14.48	0.4103	A₁	0.9563
645.3	15.5	2.928	A₁	0.9563
629.6	15.88	47.11	B₁	0.9563
613.2	16.31	2.173	B₂	0.9563
564.1	17.73	1.854	B₂	0.9563
559.9	17.86	25.94	B₁	0.9563
533	18.76	0.0383	A₁	0.9563
498.2	20.07	0	A₂	0.9563
473.7	21.11	0	A₂	0.9563
422.4	23.67	2.055	B₂	0.9563
400.3	24.98	16.57	B₁	0.9563
385.8	25.92	0.6139	A₁	0.9563
348.9	28.66	2.143	B₂	0.9563
330.8	30.23	207.4	B₁	0.9563
293.3	34.1	54.81	B₁	0.9563
244	40.99	0.5549	A₁	0.9563
240.2	41.63	0	A₂	0.9563
200.7	49.82	0	A₂	0.9563
119.9	83.39	22.48	B₁	0.9563
48.98	204.2	8.267	B₁	0.9563
35.89	278.6	0	A₂	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