NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3116	3.209	1.427	A₁	0.9595
3116	3.209	4.642	B₂	0.9595
3107	3.219	0.261	A₁	0.9595
3107	3.219	1.464	B₂	0.9595
3096	3.23	1.675	A₁	0.9595
3096	3.23	0.08	B₂	0.9595
3080	3.247	0.1826	A₁	0.9595
3080	3.247	1.239	B₂	0.9595
3072	3.256	0.0769	A₁	0.9595
1556	6.429	65.92	A₁	0.9523
1521	6.576	0.8625	A₁	0.9523
1513	6.608	56.41	B₂	0.9523
1497	6.682	56.32	B₂	0.9523
1474	6.783	0.0214	A₁	0.9523
1456	6.867	31.16	B₂	0.9523
1448	6.908	41.08	A₁	0.9523
1415	7.068	20.43	B₂	0.9523
1383	7.23	13.99	B₂	0.9523
1361	7.348	2.692	A₁	0.9523
1334	7.498	183.4	B₂	0.9523
1303	7.672	307.2	B₂	0.9523
1292	7.739	0.2026	A₁	0.9523
1265	7.902	13	A₁	0.9523
1233	8.109	0.1541	A₁	0.9523
1220	8.194	305.9	B₂	0.9523
1185	8.436	11.14	B₂	0.9523
1182	8.46	0.2627	A₁	0.9523
1163	8.598	10.58	B₂	0.9523
1115	8.967	0.1077	A₁	0.9523
1085	9.217	1.515	B₂	0.9523
1022	9.789	0.0291	B₁	0.9563
1021	9.792	0	A₂	0.9563
1016	9.847	0.0296	A₁	0.9563
1012	9.878	8.093	B₂	0.9563
986.7	10.14	6.843	B₁	0.9563
982.6	10.18	0	A₂	0.9563
944.2	10.59	8.395	B₁	0.9563
919.2	10.88	2.32	B₂	0.9563
895.2	11.17	0	A₂	0.9563
893.6	11.19	1.449	A₁	0.9563
874.4	11.44	22.89	B₁	0.9563
807.7	12.38	27.13	B₂	0.9563
794.7	12.58	29.24	B₁	0.9563
764.7	13.08	0	A₂	0.9563
748.9	13.35	80.39	B₁	0.9563
730.1	13.7	0	A₂	0.9563
728.5	13.73	0.7861	A₁	0.9563
656	15.24	1.112	A₁	0.9563
613.7	16.29	3.086	A₁	0.9563
596.8	16.76	14.14	B₂	0.9563
553.7	18.06	0.2421	B₁	0.9563
508.5	19.67	0.3129	B₂	0.9563
481.7	20.76	0	A₂	0.9563
456	21.93	0	A₂	0.9563
451.7	22.14	10.17	B₁	0.9563
402.4	24.85	0.9054	B₂	0.9563
395.7	25.27	0.0063	A₁	0.9563
384.6	26	2.992	B₁	0.9563
265	37.74	3.47	B₁	0.9563
233.9	42.76	1.852	A₁	0.9563
221.2	45.21	0	A₂	0.9563
116.4	85.94	0	A₂	0.9563
86.91	115.1	4.245	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=

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