NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3128	3.197	23.9	A'	0.9595
3106	3.22	26	A'	0.9595
3097	3.229	12.6	A'	0.9595
3094	3.232	18.6	A'	0.9595
3089	3.238	37.8	A'	0.9595
3083	3.243	70	A'	0.9595
3082	3.244	8.89	A'	0.9595
3077	3.25	50.8	A'	0.9595
3074	3.253	27	A'	0.9595
3074	3.254	21.1	A'	0.9595
3069	3.259	42.8	A'	0.9595
3068	3.259	29.6	A'	0.9595
3061	3.267	7.93	A'	0.9595
3059	3.269	0.417	A'	0.9595
3053	3.275	1.91	A'	0.9595
3051	3.278	4.46	A'	0.9595
3049	3.28	10.9	A'	0.9595
3047	3.282	0.891	A'	0.9595
3047	3.282	1.41	A'	0.9595
3045	3.285	13.5	A'	0.9595
1609	6.214	4.12	A'	0.9523
1602	6.241	0.0276	A'	0.9523
1598	6.259	0.508	A'	0.9523
1591	6.284	0.247	A'	0.9523
1583	6.319	2.82	A'	0.9523
1578	6.338	4.16	A'	0.9523
1564	6.394	0.206	A'	0.9523
1549	6.454	0.012	A'	0.9523
1539	6.497	0.964	A'	0.9523
1529	6.539	0.291	A'	0.9523
1515	6.599	9.31	A'	0.9523
1500	6.669	8.22	A'	0.9523
1491	6.709	22.2	A'	0.9523
1475	6.778	18.5	A'	0.9523
1458	6.857	3.92	A'	0.9523
1456	6.87	1.89	A'	0.9523
1439	6.95	17.7	A'	0.9523
1433	6.976	8.57	A'	0.9523
1428	7.001	19.1	A'	0.9523
1419	7.047	17	A'	0.9523
1411	7.086	2.39	A'	0.9523
1382	7.233	0.208	A'	0.9523
1377	7.263	1.32	A'	0.9523
1370	7.299	7.21	A'	0.9523
1352	7.396	0.616	A'	0.9523
1340	7.463	3.09	A'	0.9523
1324	7.551	1.71	A'	0.9523
1320	7.576	1.61	A'	0.9523
1310	7.633	2.27	A'	0.9523
1308	7.643	2.12	A'	0.9523
1298	7.706	0.293	A'	0.9523
1294	7.73	0.147	A'	0.9523
1285	7.783	0.0899	A'	0.9523
1276	7.839	3.65	A'	0.9523
1274	7.849	3.48	A'	0.9523
1250	8.001	2.17	A'	0.9523
1245	8.03	0.718	A'	0.9523
1227	8.151	2.19	A'	0.9523
1222	8.184	5.29	A'	0.9523
1210	8.266	4.31	A'	0.9523
1199	8.343	3.69	A'	0.9523
1197	8.355	0.29	A'	0.9523
1183	8.45	0.169	A'	0.9523
1180	8.475	4.23	A'	0.9523
1172	8.534	1.1	A'	0.9523
1169	8.555	0.913	A'	0.9523
1158	8.637	4.52	A'	0.9523
1151	8.689	0.857	A'	0.9523
1120	8.932	1.52	A'	0.9523
1110	9.011	0.0266	A'	0.9523
1103	9.066	0.443	A'	0.9523
1058	9.448	2.83	A'	0.9563
1040	9.616	0.223	A'	0.9563
1034	9.672	6.11	A'	0.9563
1001	9.991	0.882	A'	0.9563
998.9	10.01	1.78	A'	0.9563
987.4	10.13	0	A"	0.9563
985.5	10.15	0.0262	A"	0.9563
979.5	10.21	0.0088	A"	0.9563
974.1	10.27	2.62	A'	0.9563
970.8	10.3	0.0045	A"	0.9563
956.9	10.45	5.37	A"	0.9563
942.1	10.61	4.23	A"	0.9563
934.9	10.7	2.13	A"	0.9563
916.7	10.91	0.6	A'	0.9563
909.9	10.99	1.75	A"	0.9563
901.4	11.09	78.7	A"	0.9563
900.8	11.1	0.195	A'	0.9563
884.6	11.3	2.39	A"	0.9563
874.8	11.43	4.38	A'	0.9563
873.4	11.45	2.33	A"	0.9563
865.8	11.55	2.39	A"	0.9563
861.9	11.6	16.2	A"	0.9563
854.9	11.7	5.45	A"	0.9563
841	11.89	2.92	A"	0.9563
836.5	11.95	0.485	A"	0.9563
826.3	12.1	0.541	A'	0.9563
806.1	12.41	31.3	A"	0.9563
777.9	12.85	1.89	A"	0.9563
771.7	12.96	0.205	A'	0.9563
760.4	13.15	18.9	A"	0.9563
758	13.19	5.2	A'	0.9563
756.5	13.22	16	A"	0.9563
755.3	13.24	6.92	A"	0.9563
749.9	13.34	0.667	A'	0.9563
742	13.48	5.21	A"	0.9563
739.9	13.52	71.7	A"	0.9563
730.5	13.69	0.291	A'	0.9563
722.5	13.84	1.6	A"	0.9563
711.3	14.06	4.69	A"	0.9563
703.5	14.22	0.108	A'	0.9563
694.8	14.39	1.11	A'	0.9563
683	14.64	4.81	A"	0.9563
648.9	15.41	0.757	A"	0.9563
648.4	15.42	3.86	A'	0.9563
641.7	15.58	0.411	A'	0.9563
624.9	16	4.96	A'	0.9563
600.2	16.66	3	A'	0.9563
575.1	17.39	0.996	A'	0.9563
561.8	17.8	0.368	A'	0.9563
561.6	17.81	0.869	A"	0.9563
543.2	18.41	0.371	A"	0.9563
538.5	18.57	0.742	A"	0.9563
521.3	19.18	0.102	A"	0.9563
520.2	19.22	0.931	A'	0.9563
513.3	19.48	2.95	A'	0.9563
480.5	20.81	1.66	A'	0.9563
469.2	21.31	6.2	A"	0.9563
465.2	21.5	12.4	A"	0.9563
454.8	21.99	6.25	A'	0.9563
450.3	22.21	0.0701	A"	0.9563
429	23.31	0.67	A"	0.9563
412.2	24.26	3.2	A"	0.9563
411.2	24.32	1.41	A'	0.9563
400.9	24.95	0.217	A"	0.9563
391.9	25.52	0.274	A'	0.9563
346.2	28.89	0.0986	A"	0.9563
322.1	31.04	0.234	A'	0.9563
317.8	31.46	0.0171	A"	0.9563
291.7	34.29	0.221	A"	0.9563
284.3	35.18	0.416	A'	0.9563
253.4	39.47	1.82	A"	0.9563
223.6	44.71	0.198	A'	0.9563
217.4	46	0.0148	A"	0.9563
184.3	54.25	0.288	A'	0.9563
182.2	54.87	0.161	A"	0.9563
150.1	66.6	0.16	A"	0.9563
132.5	75.44	0.0579	A'	0.9563
123.6	80.9	0.224	A"	0.9563
115.9	86.27	0.344	A"	0.9563
72.89	137.2	0.0002	A"	0.9563
68.68	145.6	0.0515	A'	0.9563
51.72	193.4	0.0634	A"	0.9563
41.97	238.2	0.484	A"	0.9563
19.86	503.5	0.001	A"	0.9563
12.48	801.1	0.008	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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