NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3624	2.759	19	B₂	0.9595
3516	2.845	48.1	A₁	0.9595
3083	3.243	0.0017	A₁	0.9595
3082	3.244	98	B₂	0.9595
3068	3.26	99.8	A₁	0.9595
3067	3.26	0	B₂	0.9595
3057	3.271	4.04	A₁	0.9595
3052	3.277	0.285	B₂	0.9595
3051	3.278	4.55	A₁	0.9595
3047	3.282	9.25	A₁	0.9595
3047	3.282	0.171	B₂	0.9595
1640	6.099	224	A₁	0.9523
1605	6.23	8.35	A₁	0.9523
1598	6.257	20.1	B₂	0.9523
1558	6.42	20	B₂	0.9523
1535	6.514	37.2	A₁	0.9523
1516	6.597	0.299	B₂	0.9523
1478	6.768	6.92	A₁	0.9523
1449	6.9	13.7	B₂	0.9523
1442	6.936	0.552	A₁	0.9523
1411	7.088	119	A₁	0.9523
1393	7.179	4	B₂	0.9523
1361	7.345	30.4	B₂	0.9523
1347	7.426	70.2	A₁	0.9523
1322	7.566	15.9	B₂	0.9523
1287	7.771	2.97	A₁	0.9523
1256	7.959	12.9	A₁	0.9523
1233	8.111	0.0832	B₂	0.9523
1193	8.381	1.61	B₂	0.9523
1186	8.431	0.742	A₁	0.9523
1168	8.564	3.31	A₁	0.9523
1163	8.597	3.57	B₂	0.9523
1099	9.103	4.37	B₂	0.9523
1095	9.128	0.892	B₂	0.9523
1091	9.169	22.5	A₁	0.9523
1016	9.843	0.575	A₁	0.9563
1006	9.94	11.9	B₂	0.9563
979.3	10.21	0.784	B₁	0.9563
977.6	10.23	0	A₂	0.9563
931.5	10.73	2.99	B₁	0.9563
929.6	10.76	0	A₂	0.9563
902.3	11.08	0.102	B₂	0.9563
868.9	11.51	0.746	A₁	0.9563
865.9	11.55	32.8	B₁	0.9563
835.3	11.97	0	A₂	0.9563
814.7	12.27	22.3	B₁	0.9563
811.8	12.32	0.457	B₂	0.9563
783.3	12.77	1.13	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	0.41	A₁	0.9563
645.3	15.5	2.93	A₁	0.9563
629.6	15.88	47.1	B₁	0.9563
613.2	16.31	2.17	B₂	0.9563
564.1	17.73	1.85	B₂	0.9563
559.9	17.86	25.9	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	2.06	B₂	0.9563
400.3	24.98	16.6	B₁	0.9563
385.8	25.92	0.614	A₁	0.9563
348.9	28.66	2.14	B₂	0.9563
330.8	30.23	207	B₁	0.9563
293.3	34.1	54.8	B₁	0.9563
244	40.99	0.555	A₁	0.9563
240.2	41.63	0	A₂	0.9563
200.7	49.82	0	A₂	0.9563
119.9	83.39	22.5	B₁	0.9563
48.98	204.2	8.27	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=

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