NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1675	5.971	2.63	A₁	0.9097
1673	5.976	14.3	B₂	0.9097
1638	6.104	3.86	A₁	0.9523
1586	6.305	11.3	A₁	0.9523
1577	6.343	2.36	B₂	0.9523
1534	6.519	15.2	B₂	0.9523
1534	6.519	44.2	A₁	0.9523
1501	6.661	0.563	B₂	0.9523
1451	6.891	3.53	A₁	0.9523
1439	6.947	4.03	B₂	0.9523
1432	6.986	3.06	B₂	0.9523
1419	7.045	3.85	A₁	0.9523
1390	7.192	7.84	A₁	0.9523
1358	7.363	2.21	A₁	0.9523
1352	7.395	1.63	B₂	0.9523
1324	7.551	5.4	A₁	0.9523
1320	7.577	2.93	B₂	0.9523
1298	7.703	0.202	A₁	0.9523
1271	7.865	8.11	B₂	0.9523
1270	7.876	6.98	B₂	0.9523
1238	8.078	22.3	A₁	0.9523
1170	8.548	45	A₁	0.9523
1167	8.568	0.0121	B₂	0.9523
1138	8.784	9.11	B₂	0.9523
1118	8.945	3.4	A₁	0.9523
1089	9.186	14	B₂	0.9523
1076	9.297	0.216	A₁	0.9523
1045	9.566	4.46	B₂	0.9563
982.5	10.18	0.184	A₁	0.9563
951.2	10.51	0.0407	A₁	0.9563
948.5	10.54	2.43	B₂	0.9563
861.3	11.61	4.5	B₂	0.9563
818.8	12.21	2.37	B₂	0.9563
787.3	12.7	0.508	A₁	0.9563
759.9	13.16	0	A₂	0.9563
755.4	13.24	0.458	B₁	0.9563
716.6	13.96	0.479	A₁	0.9563
692.6	14.44	0.119	B₁	0.9563
664.6	15.05	39.4	B₂	0.9563
658.2	15.19	6.61	A₁	0.9563
648.8	15.41	0.178	B₁	0.9563
646	15.48	0	A₂	0.9563
642.9	15.56	1.42	A₁	0.9563
623.2	16.05	0	A₂	0.9563
606.7	16.48	15.3	A₁	0.9563
605	16.53	7.41	B₂	0.9563
586.4	17.05	0.42	B₁	0.9563
559.9	17.86	2.77	B₂	0.9563
552.4	18.1	0	A₂	0.9563
544.7	18.36	34.6	A₁	0.9563
521.6	19.17	0.403	B₁	0.9563
519.1	19.26	0.756	A₁	0.9563
510.2	19.6	2.16	B₂	0.9563
497.5	20.1	0.0618	B₁	0.9563
492.3	20.31	0	A₂	0.9563
490.9	20.37	0.146	A₁	0.9563
466.3	21.45	12.2	B₂	0.9563
455.2	21.97	3.16	A₁	0.9563
451.5	22.15	0.209	B₂	0.9563
440.6	22.7	149	B₂	0.9563
436.8	22.9	0.0013	B₁	0.9563
393.7	25.4	0.104	B₁	0.9563
381.8	26.19	0	A₂	0.9563
368.4	27.15	2.45	B₂	0.9563
360.1	27.77	1.73	A₁	0.9563
359.7	27.8	0	A₂	0.9563
352.3	28.38	0.0046	B₁	0.9563
343.5	29.11	3.21	A₁	0.9563
309.2	32.34	0	A₂	0.9563
299.6	33.38	0.058	B₁	0.9563
279.2	35.82	0	B₂	0.9563
265.8	37.63	0	A₂	0.9563
235.8	42.4	0.225	B₂	0.9563
198.1	50.49	0.0005	B₁	0.9563
182.4	54.83	0	A₂	0.9563
155.2	64.43	0.125	B₁	0.9563
140.1	71.4	0	A₂	0.9563
109.5	91.3	0.0305	A₁	0.9563
95.52	104.7	0.0091	B₁	0.9563
57.8	173	0	A₂	0.9563
33.31	300.2	0.0237	B₁	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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