NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3078	3.248	75.86	A₁	0.9844
3075	3.252	127.4	B₂	0.9844
3066	3.261	25.95	A₁	0.9844
3061	3.267	1.093	B₂	0.9844
3041	3.289	2.948	A₁	0.9844
3038	3.292	229.4	A₁	0.9844
3037	3.293	130.5	B₂	0.9844
3032	3.299	10.92	A₁	0.9844
3020	3.311	19.6	B₂	0.9844
3007	3.325	0.1181	B₂	0.9844
3005	3.328	0.6893	A₁	0.9844
3004	3.329	120.8	B₂	0.9844
1563	6.399	24.03	A₁	0.978
1541	6.49	3.55	B₂	0.978
1534	6.521	36.26	A₁	0.978
1514	6.606	148.3	B₂	0.978
1506	6.639	21.46	A₁	0.978
1475	6.777	1.581	B₂	0.978
1467	6.817	0.1738	A₁	0.978
1452	6.889	22.58	B₂	0.978
1438	6.956	102.5	B₂	0.978
1430	6.993	13.76	A₁	0.978
1408	7.104	2.303	B₂	0.978
1390	7.193	5.853	A₁	0.978
1364	7.329	10.83	B₂	0.978
1358	7.361	20.23	A₁	0.978
1330	7.519	0.9588	B₂	0.978
1326	7.54	1.281	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	0.5157	A₁	0.978
1234	8.106	37.21	B₂	0.978
1207	8.282	1.877	A₁	0.978
1200	8.332	21.27	B₂	0.978
1183	8.455	34	B₂	0.978
1168	8.561	4.526	A₁	0.978
1153	8.671	4.414	A₁	0.978
1134	8.817	5.856	B₂	0.978
1128	8.866	25.84	A₁	0.978
1089	9.185	2.789	B₂	0.978
1083	9.23	0.0396	A₁	0.9908
1062	9.42	36.34	B₂	0.9908
1045	9.573	4.357	A₁	0.9908
1027	9.737	35.88	A₁	0.9908
972.1	10.29	64.92	B₂	0.9908
938.6	10.65	25.59	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	1.685	B₁	0.9908
865.3	11.56	5.364	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	56.86	B₁	0.9908
773.4	12.93	1.525	A₁	0.9908
764.7	13.08	6.736	B₂	0.9908
752	13.3	0	A₂	0.9908
739.2	13.53	0.8888	B₁	0.9908
724.1	13.81	46.24	B₁	0.9908
719.4	13.9	0	A₂	0.9908
704.2	14.2	11.13	B₂	0.9908
703.6	14.21	39.08	B₁	0.9908
668.2	14.97	0	A₂	0.9908
666.7	15	42.78	B₁	0.9908
645	15.5	1.975	A₁	0.9908
616.7	16.21	0	A₂	0.9908
611	16.37	0.3946	B₂	0.9908
556.1	17.98	0	A₂	0.9908
555.9	17.99	3.478	B₂	0.9908
549	18.21	0.8557	A₁	0.9908
544.9	18.35	2.66	B₁	0.9908
506.7	19.74	0	A₂	0.9908
503.6	19.86	5.776	B₂	0.9908
481.4	20.77	3.926	B₁	0.9908
450.5	22.2	0.8934	A₁	0.9908
418.7	23.88	1.796	B₁	0.9908
399.7	25.02	0.4204	B₂	0.9908
399.4	25.03	0	A₂	0.9908
379.4	26.36	5.495	A₁	0.9908
334	29.94	10.18	A₁	0.9908
276.1	36.22	0	A₂	0.9908
273.4	36.57	0.9221	B₁	0.9908
250.7	39.88	0.867	B₂	0.9908
197	50.76	0.4542	B₁	0.9908
140.9	70.96	0	A₂	0.9908
127.4	78.46	0.8225	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS