NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3111	3.215	13	A'	0.9595
3089	3.238	17.2	A'	0.9595
3084	3.243	71.3	A'	0.9595
3080	3.247	14.9	A'	0.9595
3078	3.249	65	A'	0.9595
3071	3.256	32.3	A'	0.9595
3070	3.258	61.4	A'	0.9595
3069	3.258	25.5	A'	0.9595
3068	3.259	44.3	A'	0.9595
3068	3.26	6.55	A'	0.9595
3063	3.264	5.68	A'	0.9595
3061	3.267	7.28	A'	0.9595
3053	3.275	2.91	A'	0.9595
3051	3.278	4.21	A'	0.9595
3049	3.28	5.31	A'	0.9595
3049	3.28	13.3	A'	0.9595
3048	3.281	0.798	A'	0.9595
3047	3.281	0.615	A'	0.9595
3045	3.284	1.27	A'	0.9595
3045	3.284	12.9	A'	0.9595
1608	6.219	2.29	A'	0.9523
1606	6.228	4.06	A'	0.9523
1601	6.247	0.35	A'	0.9523
1598	6.257	0.138	A'	0.9523
1590	6.29	0.0636	A'	0.9523
1588	6.299	0.824	A'	0.9523
1579	6.333	1.17	A'	0.9523
1568	6.378	0.212	A'	0.9523
1536	6.51	0.775	A'	0.9523
1535	6.514	0.513	A'	0.9523
1508	6.633	6.95	A'	0.9523
1496	6.682	19.8	A'	0.9523
1484	6.737	34	A'	0.9523
1471	6.799	1.43	A'	0.9523
1460	6.848	5.16	A'	0.9523
1448	6.906	4.4	A'	0.9523
1440	6.945	20.8	A'	0.9523
1426	7.014	6.79	A'	0.9523
1421	7.038	3.84	A'	0.9523
1417	7.059	1.01	A'	0.9523
1412	7.08	0.689	A'	0.9523
1402	7.133	0.274	A'	0.9523
1371	7.293	0.165	A'	0.9523
1368	7.311	1.66	A'	0.9523
1364	7.333	2.68	A'	0.9523
1342	7.449	0.725	A'	0.9523
1333	7.504	1.59	A'	0.9523
1327	7.535	12.3	A'	0.9523
1319	7.581	1.48	A'	0.9523
1315	7.603	4.83	A'	0.9523
1299	7.701	0.934	A'	0.9523
1288	7.761	2.97	A'	0.9523
1283	7.795	0.985	A'	0.9523
1273	7.855	1.96	A'	0.9523
1267	7.895	0.128	A'	0.9523
1257	7.954	1.79	A'	0.9523
1245	8.032	1.86	A'	0.9523
1227	8.147	2.06	A'	0.9523
1216	8.223	3.09	A'	0.9523
1210	8.267	16.2	A'	0.9523
1204	8.307	0.0736	A'	0.9523
1195	8.368	0.19	A'	0.9523
1188	8.414	3.52	A'	0.9523
1180	8.473	2.28	A'	0.9523
1174	8.521	2.67	A'	0.9523
1169	8.554	0.171	A'	0.9523
1161	8.61	1.39	A'	0.9523
1152	8.683	0.512	A'	0.9523
1141	8.763	2.86	A'	0.9523
1124	8.898	0.253	A'	0.9523
1103	9.063	0.172	A'	0.9523
1086	9.212	0.0924	A'	0.9523
1037	9.645	3.61	A'	0.9563
1009	9.91	0.553	A'	0.9563
1007	9.933	1.51	A'	0.9563
987.4	10.13	0.0037	A"	0.9563
985.4	10.15	0.0089	A"	0.9563
974.6	10.26	0.0077	A"	0.9563
974	10.27	0.0958	A"	0.9563
971	10.3	0.0068	A"	0.9563
965.6	10.36	1.25	A'	0.9563
954.2	10.48	5.34	A"	0.9563
941.7	10.62	4.51	A"	0.9563
932.8	10.72	0.463	A'	0.9563
903.3	11.07	0.435	A"	0.9563
900.2	11.11	67.8	A"	0.9563
896.4	11.16	0.562	A'	0.9563
888.5	11.25	75	A"	0.9563
887.8	11.26	2.62	A"	0.9563
876.6	11.41	0.0485	A"	0.9563
867.3	11.53	7.85	A"	0.9563
867.2	11.53	4.97	A'	0.9563
864.3	11.57	2.43	A"	0.9563
845.2	11.83	0.13	A"	0.9563
844.8	11.84	0.0428	A'	0.9563
841.3	11.89	14.1	A'	0.9563
812.7	12.3	14.1	A"	0.9563
798.5	12.52	4.2	A"	0.9563
790.8	12.65	20.7	A"	0.9563
778.5	12.85	1.94	A"	0.9563
776.3	12.88	0.0534	A'	0.9563
771.2	12.97	2.92	A'	0.9563
768.4	13.01	2.39	A"	0.9563
760.1	13.16	0.255	A"	0.9563
754.3	13.26	0.0116	A"	0.9563
743	13.46	45.1	A"	0.9563
741.7	13.48	25.1	A"	0.9563
739.1	13.53	0.509	A'	0.9563
731.1	13.68	0.843	A'	0.9563
719.7	13.89	0.697	A'	0.9563
701.6	14.25	5.22	A"	0.9563
667.3	14.99	5.5	A'	0.9563
665.7	15.02	2.36	A"	0.9563
662.8	15.09	1.26	A'	0.9563
634.1	15.77	0.839	A'	0.9563
623.7	16.03	10.1	A'	0.9563
617.3	16.2	6.13	A"	0.9563
588.5	16.99	3.83	A'	0.9563
579.8	17.25	2.64	A'	0.9563
571.3	17.5	0.641	A"	0.9563
549.7	18.19	1.4	A"	0.9563
538.4	18.57	3.83	A'	0.9563
534.5	18.71	0.734	A"	0.9563
533	18.76	0.151	A"	0.9563
526.3	19	0.184	A'	0.9563
511	19.57	0.709	A"	0.9563
505	19.8	2.69	A'	0.9563
492.7	20.3	0.395	A'	0.9563
468.3	21.35	11.6	A"	0.9563
438	22.83	2.85	A'	0.9563
430.4	23.23	10	A"	0.9563
422.3	23.68	0.254	A"	0.9563
410.3	24.37	0.201	A"	0.9563
405.2	24.68	0.931	A'	0.9563
399.7	25.02	0.283	A'	0.9563
392.9	25.45	0.0013	A"	0.9563
345.7	28.92	1.04	A'	0.9563
341.9	29.25	0.0441	A"	0.9563
319.7	31.28	1.91	A'	0.9563
317	31.54	0.0186	A"	0.9563
278.3	35.93	0.0679	A"	0.9563
260.1	38.45	2.06	A"	0.9563
240	41.67	0.502	A'	0.9563
224.7	44.5	0.234	A"	0.9563
202.1	49.49	0.0348	A"	0.9563
196.3	50.95	0.205	A'	0.9563
164	60.97	0.039	A"	0.9563
143.7	69.6	0.493	A"	0.9563
111.9	89.37	1.19	A"	0.9563
109.2	91.6	0.0216	A'	0.9563
93.77	106.6	0.238	A"	0.9563
65.73	152.1	0.119	A"	0.9563
57.53	173.8	0.0572	A'	0.9563
54.72	182.7	0.0358	A"	0.9563
30	333.3	0.0462	A"	0.9563
16.53	605.1	0.0463	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