NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3125	3.2	13.9	A'	0.9595
3096	3.23	13.2	A'	0.9595
3094	3.232	33.6	A'	0.9595
3089	3.237	16.7	A'	0.9595
3084	3.243	36.6	A'	0.9595
3084	3.243	70.7	A'	0.9595
3081	3.245	48.2	A'	0.9595
3077	3.25	32.5	A'	0.9595
3075	3.252	23.4	A'	0.9595
3074	3.253	4.8	A'	0.9595
3069	3.259	46.8	A'	0.9595
3068	3.259	35.1	A'	0.9595
3068	3.26	10.2	A'	0.9595
3061	3.267	7.08	A'	0.9595
3053	3.276	0.183	A'	0.9595
3052	3.276	0.112	A'	0.9595
3051	3.278	4.43	A'	0.9595
3048	3.28	7.8	A'	0.9595
3048	3.281	4.2	A'	0.9595
3047	3.282	1.05	A'	0.9595
1611	6.206	0.0535	A'	0.9523
1601	6.245	0.0156	A'	0.9523
1598	6.258	1.04	A'	0.9523
1594	6.274	0.339	A'	0.9523
1585	6.31	0.395	A'	0.9523
1575	6.351	4.68	A'	0.9523
1573	6.358	6.49	A'	0.9523
1546	6.467	0.118	A'	0.9523
1542	6.484	0.0999	A'	0.9523
1539	6.499	0.379	A'	0.9523
1502	6.659	17.6	A'	0.9523
1495	6.69	44.2	A'	0.9523
1486	6.728	22.9	A'	0.9523
1471	6.797	0.121	A'	0.9523
1460	6.85	9.39	A'	0.9523
1452	6.886	11.3	A'	0.9523
1436	6.961	0.319	A'	0.9523
1432	6.981	0.555	A'	0.9523
1430	6.994	9.59	A'	0.9523
1422	7.034	5.25	A'	0.9523
1411	7.089	1.35	A'	0.9523
1379	7.253	0.182	A'	0.9523
1377	7.262	1.44	A'	0.9523
1369	7.306	3.86	A'	0.9523
1349	7.412	1.8	A'	0.9523
1342	7.45	4.91	A'	0.9523
1337	7.481	2.17	A'	0.9523
1323	7.557	0.331	A'	0.9523
1321	7.571	5.04	A'	0.9523
1313	7.617	0.419	A'	0.9523
1311	7.629	3.8	A'	0.9523
1310	7.632	3.8	A'	0.9523
1282	7.803	0.144	A'	0.9523
1279	7.821	0.537	A'	0.9523
1272	7.862	1.65	A'	0.9523
1241	8.056	0.596	A'	0.9523
1229	8.134	4.57	A'	0.9523
1227	8.149	1.96	A'	0.9523
1214	8.238	1.06	A'	0.9523
1207	8.282	7.09	A'	0.9523
1204	8.303	7.07	A'	0.9523
1199	8.337	3.95	A'	0.9523
1183	8.45	14.2	A'	0.9523
1180	8.474	7.38	A'	0.9523
1172	8.535	1.27	A'	0.9523
1165	8.586	0.0918	A'	0.9523
1164	8.588	0.183	A'	0.9523
1151	8.685	0.189	A'	0.9523
1131	8.839	0.35	A'	0.9523
1123	8.903	0.443	A'	0.9523
1103	9.065	0.507	A'	0.9523
1041	9.608	1.09	A'	0.9563
1024	9.766	5.46	A'	0.9563
1011	9.895	2.23	A'	0.9563
1009	9.908	1.86	A'	0.9563
997.8	10.02	0.91	A'	0.9563
987	10.13	0	A"	0.9563
986.9	10.13	0.0006	A"	0.9563
985.5	10.15	0.0218	A"	0.9563
970.8	10.3	0.0043	A"	0.9563
965.9	10.35	0.315	A'	0.9563
953.2	10.49	8.99	A"	0.9563
952.4	10.5	0.203	A"	0.9563
942	10.62	3.45	A"	0.9563
923.1	10.83	0.7	A'	0.9563
903.6	11.07	1.4	A'	0.9563
898.1	11.13	0.103	A"	0.9563
895.7	11.16	0.88	A"	0.9563
887.7	11.26	34.5	A"	0.9563
877.3	11.4	93.6	A"	0.9563
874.8	11.43	2.32	A'	0.9563
867.5	11.53	0.81	A"	0.9563
864.7	11.57	0.299	A"	0.9563
857.7	11.66	0.968	A"	0.9563
843.8	11.85	0.013	A"	0.9563
840.2	11.9	0.0078	A"	0.9563
832.7	12.01	0.0196	A'	0.9563
806.1	12.4	27.7	A"	0.9563
796.1	12.56	0.0743	A'	0.9563
777.5	12.86	0.283	A'	0.9563
777.3	12.87	3.31	A"	0.9563
758.5	13.18	8.56	A"	0.9563
754.7	13.25	4.51	A"	0.9563
753.8	13.27	2.28	A'	0.9563
748.9	13.35	3.97	A"	0.9563
743.8	13.44	19.7	A"	0.9563
743	13.46	58.6	A"	0.9563
739.1	13.53	7.43	A"	0.9563
730.3	13.69	0.0158	A'	0.9563
704.4	14.2	0.297	A'	0.9563
700.8	14.27	2.82	A"	0.9563
680.1	14.7	2.27	A"	0.9563
656.9	15.22	1.19	A"	0.9563
650.1	15.38	2	A'	0.9563
643.7	15.54	1.07	A'	0.9563
632.5	15.81	3.58	A'	0.9563
629.6	15.88	2.13	A'	0.9563
623.8	16.03	3.16	A'	0.9563
585.1	17.09	2.77	A'	0.9563
557.8	17.93	3.04	A'	0.9563
555.4	18.01	2.66	A"	0.9563
545.7	18.32	0	A"	0.9563
541	18.48	0.804	A"	0.9563
529.2	18.9	0.203	A'	0.9563
523.1	19.12	0.061	A"	0.9563
516	19.38	1.22	A'	0.9563
484.9	20.62	2.36	A'	0.9563
473	21.14	1.63	A'	0.9563
470.4	21.26	21.2	A"	0.9563
467.3	21.4	0.118	A"	0.9563
444.4	22.5	0.765	A"	0.9563
437.5	22.86	0.781	A"	0.9563
428.5	23.34	5.6	A'	0.9563
418.7	23.88	2.8	A"	0.9563
399.2	25.05	0.0598	A"	0.9563
377.6	26.48	0.778	A'	0.9563
341.9	29.24	0.0067	A"	0.9563
318.1	31.43	0.0269	A"	0.9563
276.6	36.15	0.355	A'	0.9563
272.3	36.73	0.187	A'	0.9563
263.2	37.99	0.643	A"	0.9563
251	39.84	0.0477	A'	0.9563
241.5	41.41	0.565	A"	0.9563
227.9	43.88	1	A"	0.9563
209.1	47.82	0.0887	A"	0.9563
186.5	53.63	0.0691	A'	0.9563
157	63.69	0.147	A"	0.9563
129.6	77.16	0.236	A"	0.9563
107.9	92.65	0.0169	A'	0.9563
104.1	96.1	0.0473	A"	0.9563
82.31	121.5	0.0563	A"	0.9563
79.02	126.5	0.027	A'	0.9563
43.98	227.4	0.0783	A"	0.9563
39.41	253.7	0.451	A"	0.9563
16.93	590.5	0.0001	A"	0.9563
11.33	882.2	0.0028	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