NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3091	3.235	0.003	A₁	0.9595
3091	3.235	62.3	B₂	0.9595
3080	3.247	31.1	A₁	0.9595
3080	3.247	8.82	B₂	0.9595
3067	3.26	17.7	A₁	0.9595
3067	3.26	1.16	B₂	0.9595
3057	3.271	5.69	A₁	0.9595
3056	3.272	0.054	B₂	0.9595
3051	3.278	3.46	A₁	0.9595
2092	4.779	49	A₁	0.9097
1609	6.213	4.8	A₁	0.9523
1599	6.254	6.74	B₂	0.9523
1556	6.427	0.145	B₂	0.9523
1532	6.527	5.33	A₁	0.9523
1504	6.648	8.9	B₂	0.9523
1475	6.782	0.81	A₁	0.9523
1445	6.922	6.29	A₁	0.9523
1442	6.935	9.12	B₂	0.9523
1389	7.199	0.562	B₂	0.9523
1384	7.224	0.28	A₁	0.9523
1364	7.329	3.68	B₂	0.9523
1320	7.577	1.81	A₁	0.9523
1311	7.626	0.192	B₂	0.9523
1285	7.779	3.19	A₁	0.9523
1259	7.943	10.9	A₁	0.9523
1232	8.117	0.97	B₂	0.9523
1183	8.451	1.97	B₂	0.9523
1181	8.47	0.203	A₁	0.9523
1161	8.613	4.39	A₁	0.9523
1161	8.617	4.7	B₂	0.9523
1098	9.108	0.533	B₂	0.9523
1023	9.779	0.828	A₁	0.9563
1012	9.885	2.88	B₂	0.9563
1009	9.907	0.699	A₁	0.9563
997	10.03	0.0371	B₁	0.9563
996.2	10.04	0	A₂	0.9563
966	10.35	5.5	B₁	0.9563
961.9	10.4	0	A₂	0.9563
930.2	10.75	0.0003	B₂	0.9563
909.5	11	18.4	B₁	0.9563
861.2	11.61	0	A₂	0.9563
857.8	11.66	18.3	B₁	0.9563
853.7	11.71	0.802	A₁	0.9563
848.3	11.79	0.129	B₂	0.9563
794.1	12.59	13.1	B₁	0.9563
761.5	13.13	0	A₂	0.9563
742.4	13.47	0	A₂	0.9563
741.3	13.49	73.4	B₁	0.9563
682.5	14.65	0.404	A₁	0.9563
646.7	15.46	1.47	A₁	0.9563
640.8	15.61	10	B₁	0.9563
630	15.87	6.17	B₂	0.9563
592.8	16.87	4.06	B₂	0.9563
560.9	17.83	2.29	B₁	0.9563
495.6	20.18	0	A₂	0.9563
473.7	21.11	0	A₂	0.9563
468.4	21.35	0.0376	B₂	0.9563
458.7	21.8	0.0001	A₁	0.9563
445.1	22.47	13.8	B₁	0.9563
390.2	25.63	0.186	B₂	0.9563
385.6	25.93	0.169	A₁	0.9563
363.3	27.53	0.889	B₁	0.9563
269.9	37.05	0.274	B₁	0.9563
231.1	43.28	0	A₂	0.9563
227.1	44.03	3.03	A₁	0.9563
128.5	77.82	4.62	B₂	0.9563
116.8	85.61	0	A₂	0.9563
109.6	91.22	0.396	B₁	0.9563
78.28	127.8	2.17	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:

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