NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3078	3.248	75.9	A₁	0.9844
3075	3.252	127	B₂	0.9844
3066	3.261	26	A₁	0.9844
3061	3.267	1.09	B₂	0.9844
3041	3.289	2.95	A₁	0.9844
3038	3.292	229	A₁	0.9844
3037	3.293	131	B₂	0.9844
3032	3.299	10.9	A₁	0.9844
3020	3.311	19.6	B₂	0.9844
3007	3.325	0.118	B₂	0.9844
3005	3.328	0.689	A₁	0.9844
3004	3.329	121	B₂	0.9844
1563	6.399	24	A₁	0.978
1541	6.49	3.55	B₂	0.978
1534	6.521	36.3	A₁	0.978
1514	6.606	148	B₂	0.978
1506	6.639	21.5	A₁	0.978
1475	6.777	1.58	B₂	0.978
1467	6.817	0.174	A₁	0.978
1452	6.889	22.6	B₂	0.978
1438	6.956	102	B₂	0.978
1430	6.993	13.8	A₁	0.978
1408	7.104	2.3	B₂	0.978
1390	7.193	5.85	A₁	0.978
1364	7.329	10.8	B₂	0.978
1358	7.361	20.2	A₁	0.978
1330	7.519	0.959	B₂	0.978
1326	7.54	1.28	A₁	0.978
1310	7.634	271	A₁	0.978
1287	7.767	121	A₁	0.978
1278	7.827	91.8	B₂	0.978
1237	8.082	0.516	A₁	0.978
1234	8.106	37.2	B₂	0.978
1207	8.282	1.88	A₁	0.978
1200	8.332	21.3	B₂	0.978
1183	8.455	34	B₂	0.978
1168	8.561	4.53	A₁	0.978
1153	8.671	4.41	A₁	0.978
1134	8.817	5.86	B₂	0.978
1128	8.866	25.8	A₁	0.978
1089	9.185	2.79	B₂	0.978
1083	9.23	0.0396	A₁	0.9908
1062	9.42	36.3	B₂	0.9908
1045	9.573	4.36	A₁	0.9908
1027	9.737	35.9	A₁	0.9908
972.1	10.29	64.9	B₂	0.9908
938.6	10.65	25.6	B₂	0.9908
915.1	10.93	0	A₂	0.9908
905	11.05	0.0641	B₁	0.9908
900.9	11.1	0	A₂	0.9908
882	11.34	1.68	B₁	0.9908
865.3	11.56	5.36	A₁	0.9908
863.6	11.58	0	A₂	0.9908
808.3	12.37	0	A₂	0.9908
791.7	12.63	0	A₂	0.9908
789.2	12.67	56.9	B₁	0.9908
773.4	12.93	1.52	A₁	0.9908
764.7	13.08	6.74	B₂	0.9908
752	13.3	0	A₂	0.9908
739.2	13.53	0.889	B₁	0.9908
724.1	13.81	46.2	B₁	0.9908
719.4	13.9	0	A₂	0.9908
704.2	14.2	11.1	B₂	0.9908
703.6	14.21	39.1	B₁	0.9908
668.2	14.97	0	A₂	0.9908
666.7	15	42.8	B₁	0.9908
645	15.5	1.98	A₁	0.9908
616.7	16.21	0	A₂	0.9908
611	16.37	0.395	B₂	0.9908
556.1	17.98	0	A₂	0.9908
555.9	17.99	3.48	B₂	0.9908
549	18.21	0.856	A₁	0.9908
544.9	18.35	2.66	B₁	0.9908
506.7	19.74	0	A₂	0.9908
503.6	19.86	5.78	B₂	0.9908
481.4	20.77	3.93	B₁	0.9908
450.5	22.2	0.893	A₁	0.9908
418.7	23.88	1.8	B₁	0.9908
399.7	25.02	0.42	B₂	0.9908
399.4	25.03	0	A₂	0.9908
379.4	26.36	5.49	A₁	0.9908
334	29.94	10.2	A₁	0.9908
276.1	36.22	0	A₂	0.9908
273.4	36.57	0.922	B₁	0.9908
250.7	39.88	0.867	B₂	0.9908
197	50.76	0.454	B₁	0.9908
140.9	70.96	0	A₂	0.9908
127.4	78.46	0.823	B₁	0.9908
73.91	135.3	0	A₂	0.9908
49.45	202.2	0.0028	B₁	0.9908

Vibrations

Note(s):

#bp86/4-31G 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