NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3080	3.247	0.0091	A₁	0.9595
3079	3.248	86.68	B₂	0.9595
3079	3.248	86.46	A₁	0.9595
3063	3.265	33.23	B₂	0.9595
3063	3.265	33.44	A₁	0.9595
3062	3.266	0.0236	B₂	0.9595
3055	3.274	0	A₁	0.9595
3053	3.275	1.113	B₂	0.9595
3053	3.275	1.077	A₁	0.9595
3051	3.278	13.57	B₂	0.9595
3051	3.278	13.63	A₁	0.9595
3050	3.279	0.0126	A₁	0.9595
1532	6.529	0.0004	A₁	0.9523
1530	6.535	10.69	B₂	0.9523
1530	6.535	10.69	A₁	0.9523
1513	6.607	4.028	B₂	0.9523
1513	6.607	4.036	A₁	0.9523
1506	6.64	0	B₂	0.9523
1489	6.714	0.0007	B₂	0.9523
1489	6.714	0.0007	A₁	0.9523
1448	6.905	0	A₁	0.9523
1435	6.97	3.638	B₂	0.9523
1435	6.971	3.639	A₁	0.9523
1416	7.062	0	B₂	0.9523
1399	7.146	0	B₂	0.9523
1365	7.326	0.0454	B₂	0.9523
1365	7.326	0.0458	A₁	0.9523
1345	7.438	0.9741	B₂	0.9523
1344	7.438	0.9755	A₁	0.9523
1334	7.497	0	B₂	0.9523
1297	7.71	0	A₁	0.9523
1296	7.718	0.1056	B₂	0.9523
1296	7.718	0.1053	A₁	0.9523
1247	8.021	1.143	?A	0.9523
1247	8.021	1.143	?A	0.9523
1185	8.439	4.297	B₂	0.9523
1185	8.44	4.297	A₁	0.9523
1180	8.474	0.0002	B₂	0.9523
1180	8.476	0	A₁	0.9523
1172	8.531	0.2023	B₂	0.9523
1172	8.531	0.2026	A₁	0.9523
1169	8.556	0	B₂	0.9523
1106	9.039	1.925	B₂	0.9523
1106	9.039	1.922	A₁	0.9523
1063	9.407	0	A₁	0.9523
1045	9.572	2.64	B₂	0.9563
1045	9.572	2.639	A₁	0.9563
1031	9.702	0	B₂	0.9563
964.1	10.37	1.195	B₁	0.9563
962.7	10.39	0	A₂	0.9563
962.7	10.39	0	B₁	0.9563
915	10.93	0.1027	B₂	0.9563
915	10.93	0.1027	A₁	0.9563
879.3	11.37	0.0001	B₁	0.9563
879.3	11.37	0	A₂	0.9563
862.2	11.6	110.7	B₁	0.9563
859.1	11.64	0	A₂	0.9563
824	12.14	0	B₁	0.9563
824	12.14	0	A₂	0.9563
816.7	12.24	0	A₁	0.9563
787.9	12.69	6.12	B₁	0.9563
779.3	12.83	0.0458	B₂	0.9563
779.3	12.83	0.0458	A₁	0.9563
772.8	12.94	0	B₁	0.9563
772.8	12.94	0	A₂	0.9563
734.7	13.61	69.53	B₁	0.9563
716.8	13.95	0	B₁	0.9563
716.8	13.95	0	A₂	0.9563
652.8	15.32	0.4666	A₁	0.9563
652.8	15.32	0.466	B₂	0.9563
633.9	15.77	0	A₁	0.9563
609.7	16.4	15.86	B₁	0.9563
597.9	16.72	0	B₁	0.9563
597.9	16.72	0	A₂	0.9563
576.7	17.34	1.587	B₂	0.9563
576.7	17.34	1.586	A₁	0.9563
566.8	17.64	0	B₂	0.9563
556.7	17.96	0	A₂	0.9563
503.3	19.87	0	B₁	0.9563
503.3	19.87	0	A₂	0.9563
478.6	20.89	4.876	B₁	0.9563
454.9	21.98	0	B₂	0.9563
451.2	22.16	0	A₁	0.9563
373.2	26.8	0.2902	B₂	0.9563
373.1	26.8	0.2903	A₁	0.9563
333.8	29.96	0	B₁	0.9563
333.8	29.96	0	A₂	0.9563
308.7	32.4	0.6675	A₁	0.9563
308.7	32.4	0.6678	B₂	0.9563
263.8	37.91	1.213	B₁	0.9563
252.5	39.61	0	B₁	0.9563
252.5	39.61	0	A₂	0.9563
184.8	54.13	0	A₂	0.9563
105.6	94.67	3.241	B₁	0.9563
91.73	109	0	B₁	0.9563
91.69	109.1	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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