NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3084	3.243	37.3	A'	0.9595
3083	3.243	131	A'	0.9595
3079	3.248	5.96	A'	0.9595
3069	3.258	74.4	A'	0.9595
3069	3.259	38	A'	0.9595
3068	3.259	21.5	A'	0.9595
3063	3.265	9.33	A'	0.9595
3054	3.275	7.83	A'	0.9595
3053	3.275	4.81	A'	0.9595
3052	3.277	6.86	A'	0.9595
3050	3.279	45.8	A'	0.9595
3049	3.28	2.19	A'	0.9595
3049	3.28	16	A'	0.9595
3048	3.281	7.83	A'	0.9595
3048	3.281	5.32	A'	0.9595
3046	3.283	2.51	A'	0.9595
3045	3.284	0.59	A'	0.9595
3045	3.284	10.9	A'	0.9595
3044	3.285	1.97	A'	0.9595
3044	3.286	1.02	A'	0.9595
1613	6.2	3.06	A'	0.9523
1610	6.211	5.16	A'	0.9523
1606	6.228	0.493	A'	0.9523
1593	6.276	0.844	A'	0.9523
1584	6.315	0.976	A'	0.9523
1570	6.368	1.61	A'	0.9523
1562	6.401	2.86	A'	0.9523
1539	6.497	1.06	A'	0.9523
1533	6.525	0.505	A'	0.9523
1521	6.576	0.684	A'	0.9523
1510	6.624	0.42	A'	0.9523
1496	6.686	0.0465	A'	0.9523
1487	6.724	15	A'	0.9523
1478	6.764	17.2	A'	0.9523
1459	6.854	7.67	A'	0.9523
1447	6.911	0.618	A'	0.9523
1438	6.956	10.1	A'	0.9523
1428	7.005	3.33	A'	0.9523
1411	7.087	2.04	A'	0.9523
1405	7.117	0.161	A'	0.9523
1387	7.21	0.0316	A'	0.9523
1386	7.214	2.86	A'	0.9523
1370	7.301	0.175	A'	0.9523
1368	7.312	1.03	A'	0.9523
1364	7.333	0.707	A'	0.9523
1359	7.36	0.935	A'	0.9523
1343	7.448	4.61	A'	0.9523
1323	7.557	3.64	A'	0.9523
1319	7.582	6.11	A'	0.9523
1307	7.65	1.11	A'	0.9523
1302	7.678	1.41	A'	0.9523
1290	7.755	10.8	A'	0.9523
1281	7.809	13.3	A'	0.9523
1278	7.826	2.58	A'	0.9523
1273	7.858	1.16	A'	0.9523
1263	7.915	1.42	A'	0.9523
1256	7.96	3.81	A'	0.9523
1239	8.07	2.09	A'	0.9523
1230	8.133	0.626	A'	0.9523
1216	8.227	0.618	A'	0.9523
1198	8.351	0.425	A'	0.9523
1191	8.397	1.4	A'	0.9523
1187	8.421	0.551	A'	0.9523
1184	8.445	1.16	A'	0.9523
1179	8.483	0.916	A'	0.9523
1175	8.511	3.89	A'	0.9523
1166	8.578	0.0837	A'	0.9523
1164	8.588	0.538	A'	0.9523
1138	8.79	3.45	A'	0.9523
1124	8.899	2.17	A'	0.9523
1118	8.943	3.04	A'	0.9523
1092	9.161	0.848	A'	0.9523
1011	9.896	2.31	A'	0.9563
990.7	10.09	1.97	A'	0.9563
987.1	10.13	0	A"	0.9563
986.9	10.13	0.0026	A"	0.9563
977.1	10.23	0.0027	A"	0.9563
968.2	10.33	1.88	A'	0.9563
958.8	10.43	5.38	A"	0.9563
952.8	10.49	6.29	A"	0.9563
918.8	10.88	1.11	A'	0.9563
917.9	10.89	4.1	A"	0.9563
916.5	10.91	134	A"	0.9563
904.6	11.05	1.81	A"	0.9563
903.1	11.07	0.635	A'	0.9563
900	11.11	2.58	A"	0.9563
893.8	11.19	1.34	A"	0.9563
881	11.35	39.7	A"	0.9563
878	11.39	1.13	A"	0.9563
867.3	11.53	0.0011	A'	0.9563
856.6	11.67	6.27	A"	0.9563
854	11.71	9.42	A'	0.9563
851.1	11.75	0.906	A"	0.9563
846.1	11.82	0.229	A"	0.9563
832.1	12.02	0.0002	A"	0.9563
831	12.03	3.27	A'	0.9563
814.9	12.27	0.676	A"	0.9563
799.5	12.51	0.757	A'	0.9563
790	12.66	0.102	A'	0.9563
789.2	12.67	2.46	A"	0.9563
763	13.11	1.48	A"	0.9563
760.8	13.14	0.0055	A'	0.9563
757.2	13.21	0.0832	A"	0.9563
755.2	13.24	0.834	A"	0.9563
745.3	13.42	0.0078	A"	0.9563
742.6	13.47	45.2	A"	0.9563
741.7	13.48	0.423	A'	0.9563
735.6	13.59	35	A"	0.9563
728.9	13.72	4.75	A'	0.9563
725.3	13.79	0.0937	A"	0.9563
717.3	13.94	3.06	A'	0.9563
690	14.49	0.606	A"	0.9563
663.8	15.06	0.611	A'	0.9563
645.5	15.49	0.302	A'	0.9563
641.7	15.58	0.0007	A'	0.9563
635.1	15.75	3.14	A"	0.9563
632.7	15.81	4.84	A'	0.9563
629.1	15.9	0.783	A'	0.9563
590.1	16.95	6.52	A'	0.9563
562.1	17.79	4.39	A'	0.9563
547.1	18.28	0.0159	A"	0.9563
534.9	18.69	0.526	A"	0.9563
531.5	18.82	0.0225	A'	0.9563
530.1	18.87	0.265	A"	0.9563
497.6	20.1	0.203	A'	0.9563
489.7	20.42	0.369	A'	0.9563
471.6	21.2	13.1	A"	0.9563
465.7	21.47	0.886	A"	0.9563
463.2	21.59	0.643	A"	0.9563
458.9	21.79	16.2	A"	0.9563
450	22.22	1.12	A"	0.9563
439.7	22.74	1.16	A'	0.9563
418.8	23.88	0.361	A'	0.9563
407.5	24.54	0.755	A"	0.9563
386.6	25.86	1.01	A'	0.9563
384.3	26.02	0.9	A"	0.9563
360.7	27.73	0.0365	A"	0.9563
333	30.03	0.682	A"	0.9563
326	30.68	2.68	A'	0.9563
294.1	34	1.39	A'	0.9563
291.9	34.26	0.296	A"	0.9563
263.5	37.95	0.0427	A"	0.9563
241.3	41.43	0	A"	0.9563
212.6	47.03	0.0651	A"	0.9563
212.2	47.12	0.197	A'	0.9563
190	52.63	0.0417	A'	0.9563
171.5	58.31	0.22	A"	0.9563
149.9	66.71	0.465	A"	0.9563
119.7	83.53	0.399	A"	0.9563
118.9	84.12	0.489	A'	0.9563
86.14	116.1	0.151	A"	0.9563
78.63	127.2	0.224	A"	0.9563
54.67	182.9	0.121	A'	0.9563
48.95	204.3	0.0014	A"	0.9563
30.86	324	0.0027	A"	0.9563
20.6	485.4	0.143	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