NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3090	3.236	64.3	A'	0.9597
3087	3.24	80.4	A'	0.9597
3070	3.257	4.18	A'	0.9597
3067	3.261	2.46	A'	0.9597
3047	3.282	51.1	A'	0.9597
3046	3.283	245	A'	0.9597
3045	3.284	176	A'	0.9597
3044	3.286	6.12	A'	0.9597
3033	3.297	27.7	A'	0.9597
3031	3.299	11	A'	0.9597
3030	3.3	23.9	A'	0.9597
3029	3.301	36.5	A'	0.9597
3026	3.305	36.4	A'	0.9597
3024	3.307	40.6	A'	0.9597
3022	3.309	5.92	A'	0.9597
3021	3.31	1.64	A'	0.9597
1606	6.226	16.2	A'	0.9691
1601	6.247	4.9	A'	0.9691
1600	6.251	18.5	A'	0.9691
1590	6.287	165	A'	0.9691
1585	6.309	101	A'	0.9691
1574	6.354	30.6	A'	0.9691
1565	6.388	128	A'	0.9691
1547	6.464	6.43	A'	0.9691
1539	6.499	20.6	A'	0.9691
1525	6.557	41.8	A'	0.9691
1517	6.593	25.5	A'	0.9691
1502	6.658	4.47	A'	0.9691
1496	6.685	1.2	A'	0.9691
1486	6.728	15.2	A'	0.9691
1479	6.761	13	A'	0.9691
1462	6.842	13.1	A'	0.9691
1448	6.908	13.3	A'	0.9691
1441	6.941	3.28	A'	0.9691
1428	7.001	3.84	A'	0.9691
1421	7.04	27	A'	0.9691
1413	7.075	0.734	A'	0.9691
1411	7.089	6.49	A'	0.9691
1404	7.123	9.66	A'	0.9691
1390	7.192	22.9	A'	0.9691
1377	7.26	7.25	A'	0.9691
1370	7.297	23.4	A'	0.9691
1363	7.335	28.3	A'	0.9691
1352	7.394	0.338	A'	0.9691
1348	7.417	15.6	A'	0.9691
1343	7.446	68.5	A'	0.9691
1333	7.5	19.8	A'	0.9691
1322	7.562	64.4	A'	0.9691
1314	7.608	133	A'	0.9691
1306	7.66	234	A'	0.9691
1294	7.73	123	A'	0.9691
1283	7.795	48.3	A'	0.9691
1280	7.812	58.9	A'	0.9691
1255	7.969	133	A'	0.9691
1244	8.037	23.5	A'	0.9691
1235	8.097	16.3	A'	0.9691
1223	8.177	4.01	A'	0.9691
1217	8.214	1.68	A'	0.9691
1214	8.241	35.3	A'	0.9691
1210	8.267	8.88	A'	0.9691
1191	8.397	5.1	A'	0.9691
1184	8.448	5	A'	0.9691
1171	8.538	4.17	A'	0.9691
1156	8.653	15.1	A'	0.9691
1147	8.72	5.75	A'	0.9691
1139	8.782	3.53	A'	0.9691
1134	8.819	3.2	A'	0.9691
1130	8.848	25.3	A'	0.9691
1119	8.938	5	A'	0.9691
1099	9.096	2.71	A'	0.9691
1079	9.266	14.7	A'	0.9691
1064	9.402	2.07	A'	0.9794
1043	9.59	0.579	A'	0.9794
1024	9.766	4.42	A'	0.9794
991.5	10.09	3.42	A'	0.9794
924.5	10.82	1.77	A'	0.9794
916.7	10.91	0.249	A"	0.9794
912.7	10.96	0.0147	A"	0.9794
910.2	10.99	2.49	A'	0.9794
905	11.05	0.0078	A"	0.9794
902.5	11.08	0.0245	A"	0.9794
898	11.14	0.0731	A"	0.9794
885.1	11.3	0.248	A"	0.9794
873	11.45	2.46	A'	0.9794
872.6	11.46	0.871	A"	0.9794
863.5	11.58	7.03	A'	0.9794
848.1	11.79	2.43	A'	0.9794
824.8	12.12	110	A"	0.9794
820.1	12.19	0.798	A'	0.9794
816.6	12.25	9.13	A"	0.9794
808.5	12.37	14.4	A"	0.9794
800.4	12.49	18.1	A"	0.9794
787.7	12.69	0.547	A"	0.9794
786.3	12.72	0.516	A'	0.9794
780.5	12.81	2.9	A"	0.9794
772.1	12.95	6.45	A"	0.9794
765.7	13.06	0.138	A"	0.9794
761	13.14	5.66	A"	0.9794
754.1	13.26	0.0107	A"	0.9794
744.7	13.43	1.97	A'	0.9794
742.1	13.48	0.0167	A"	0.9794
735.6	13.59	0.955	A"	0.9794
723.6	13.82	12.9	A"	0.9794
720.9	13.87	3.27	A'	0.9794
704.3	14.2	3.17	A"	0.9794
698.8	14.31	7.05	A'	0.9794
687.1	14.55	0.598	A'	0.9794
674.2	14.83	1.06	A"	0.9794
663.2	15.08	0.304	A'	0.9794
656.7	15.23	0.0466	A"	0.9794
652.9	15.32	1.49	A'	0.9794
632.2	15.82	6.37	A"	0.9794
617.1	16.2	7.87	A'	0.9794
611.1	16.37	1.1	A"	0.9794
606.1	16.5	2.79	A"	0.9794
595	16.81	2.6	A'	0.9794
591	16.92	1.43	A"	0.9794
574.5	17.41	0.716	A'	0.9794
571.8	17.49	0.796	A"	0.9794
563.7	17.74	0.17	A"	0.9794
556.3	17.98	0.0935	A'	0.9794
553.3	18.07	0.0055	A"	0.9794
539.1	18.55	0.0493	A'	0.9794
528.8	18.91	0.204	A"	0.9794
528.1	18.94	0.919	A'	0.9794
507.7	19.7	2.02	A"	0.9794
504.9	19.81	2.71	A'	0.9794
489.9	20.41	8.67	A'	0.9794
477	20.97	0.0172	A"	0.9794
470.9	21.23	0.0486	A"	0.9794
465	21.51	0.745	A'	0.9794
436.7	22.9	8.23	A'	0.9794
417.7	23.94	1.9	A'	0.9794
417.4	23.96	0.104	A"	0.9794
403.5	24.78	1.38	A'	0.9794
362.9	27.56	0.551	A"	0.9794
362.4	27.59	1.14	A'	0.9794
354.4	28.22	0.369	A"	0.9794
341.6	29.28	0.127	A"	0.9794
332.7	30.06	1.77	A"	0.9794
307.3	32.54	5.45	A'	0.9794
296.2	33.76	0.0338	A'	0.9794
295.1	33.89	1.07	A"	0.9794
274.1	36.49	0.906	A'	0.9794
258.4	38.71	0.0144	A"	0.9794
240.9	41.51	0.423	A"	0.9794
222.6	44.92	8.35	A'	0.9794
216.9	46.11	0.0578	A"	0.9794
180.2	55.48	0.131	A"	0.9794
169.6	58.97	0.0094	A"	0.9794
157.3	63.58	0.136	A"	0.9794
112.8	88.68	0.288	A"	0.9794
82.44	121.3	0.373	A"	0.9794
74.75	133.8	0.052	A"	0.9794
42.96	232.8	0.014	A"	0.9794
34.16	292.7	0.0037	A"	0.9794

Vibrations

Note(s):

#b3lyp/6-31g* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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