NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3113	3.213	0.285	A₁	0.9595
3110	3.216	61.6	A₁	0.9595
3109	3.216	62.3	B₂	0.9595
3094	3.233	1.27	B₂	0.9595
3093	3.233	1.3	A₁	0.9595
3089	3.238	0.0617	B₂	0.9595
3076	3.251	0.0023	A₁	0.9595
3072	3.255	51.7	B₂	0.9595
3072	3.255	52.1	A₁	0.9595
3058	3.27	2.69	A₁	0.9595
3058	3.27	2.5	B₂	0.9595
3057	3.271	0.0241	B₂	0.9595
1592	6.282	0	B₂	0.9523
1586	6.305	0.454	A₁	0.9523
1586	6.305	0.465	B₂	0.9523
1556	6.428	0.212	A₁	0.9523
1556	6.428	0.216	B₂	0.9523
1535	6.516	0	A₁	0.9523
1488	6.719	12.6	B₂	0.9523
1488	6.719	12.6	A₁	0.9523
1452	6.889	0	B₂	0.9523
1433	6.979	0.0088	A₁	0.9523
1431	6.987	23.5	A₁	0.9523
1431	6.988	23.5	B₂	0.9523
1329	7.526	0.706	A₁	0.9523
1329	7.527	0.712	B₂	0.9523
1315	7.606	0	A₁	0.9523
1296	7.716	0.0002	B₂	0.9523
1284	7.791	1.76	B₂	0.9523
1284	7.791	1.75	A₁	0.9523
1245	8.03	3.32	A₁	0.9523
1245	8.03	3.33	B₂	0.9523
1214	8.236	0	A₁	0.9523
1191	8.395	0	A₁	0.9523
1178	8.492	0.306	A₁	0.9523
1178	8.492	0.302	B₂	0.9523
1146	8.724	0	B₂	0.9523
1101	9.079	0.231	A₁	0.9523
1101	9.08	0.227	B₂	0.9523
1060	9.436	0	A₁	0.9563
1053	9.501	3.49	A₁	0.9563
1053	9.501	3.48	B₂	0.9563
1011	9.893	0	B₂	0.9563
994.2	10.06	1.69	A₁	0.9563
994.2	10.06	1.7	B₂	0.9563
983.2	10.17	0	A₂	0.9563
983.2	10.17	0	B₁	0.9563
976.8	10.24	0	A₂	0.9563
944.8	10.58	1.92	B₁	0.9563
930.6	10.75	0	A₂	0.9563
930.5	10.75	0	B₁	0.9563
865.7	11.55	0	A₂	0.9563
853.6	11.72	0	B₁	0.9563
853.6	11.72	0	A₂	0.9563
774.5	12.91	0.0003	B₂	0.9563
774.5	12.91	0.0002	A₁	0.9563
771.9	12.96	0.0001	B₁	0.9563
771.9	12.96	0	A₂	0.9563
764.6	13.08	0	A₂	0.9563
741.6	13.49	180	B₁	0.9563
708.8	14.11	0	B₁	0.9563
708.7	14.11	0	A₂	0.9563
698	14.33	0	A₁	0.9563
629.9	15.88	5.17	B₂	0.9563
629.8	15.88	5.17	A₁	0.9563
613.6	16.3	0	B₂	0.9563
571.9	17.48	0	A₂	0.9563
554.8	18.02	0	B₂	0.9563
541.1	18.48	0	A₂	0.9563
541.1	18.48	0	B₁	0.9563
426.8	23.43	0	A₂	0.9563
426.8	23.43	0.0016	B₁	0.9563
423.6	23.61	4.17	B₁	0.9563
410.3	24.37	0	A₁	0.9563
402.4	24.85	0.784	B₂	0.9563
402.4	24.85	0.786	A₁	0.9563
268.8	37.2	0	A₂	0.9563
268.7	37.22	0	B₁	0.9563
255.9	39.09	0.325	B₂	0.9563
255.8	39.09	0.325	A₁	0.9563
118.8	84.14	2.07	B₁	0.9563
108.5	92.18	0	A₂	0.9563
50.66	197.4	0	A₂	0.9563
50.19	199.3	0	B₁	0.9563

Vibrations

Note(s):

#b3lyp/4-31G freq guess=check geom=check

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