NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3092	3.234	32	A'	0.9595
3084	3.243	71.2	A'	0.9595
3080	3.247	41.5	A'	0.9595
3079	3.248	6.73	A'	0.9595
3070	3.257	42.3	A'	0.9595
3069	3.258	78.6	A'	0.9595
3069	3.259	29.9	A'	0.9595
3068	3.259	24.6	A'	0.9595
3063	3.264	8.42	A'	0.9595
3061	3.267	7.11	A'	0.9595
3053	3.275	3.99	A'	0.9595
3051	3.277	14.1	A'	0.9595
3051	3.278	20.7	A'	0.9595
3049	3.28	6.97	A'	0.9595
3048	3.28	5.77	A'	0.9595
3047	3.281	2.7	A'	0.9595
3046	3.283	16.6	A'	0.9595
3046	3.284	8.32	A'	0.9595
3045	3.284	1.93	A'	0.9595
3044	3.285	1.88	A'	0.9595
1611	6.207	2.54	A'	0.9523
1608	6.218	1.46	A'	0.9523
1601	6.244	1.89	A'	0.9523
1598	6.256	0.552	A'	0.9523
1588	6.297	0.161	A'	0.9523
1577	6.341	0.244	A'	0.9523
1573	6.358	4.16	A'	0.9523
1551	6.448	0.801	A'	0.9523
1538	6.501	1.35	A'	0.9523
1533	6.524	1.7	A'	0.9523
1516	6.597	0.887	A'	0.9523
1500	6.667	7.99	A'	0.9523
1481	6.752	20.8	A'	0.9523
1476	6.775	14.8	A'	0.9523
1461	6.845	14.5	A'	0.9523
1451	6.892	5.1	A'	0.9523
1439	6.947	15.2	A'	0.9523
1426	7.012	1.97	A'	0.9523
1413	7.077	3.73	A'	0.9523
1407	7.106	0.287	A'	0.9523
1405	7.117	1.08	A'	0.9523
1391	7.188	0.619	A'	0.9523
1380	7.249	0.518	A'	0.9523
1367	7.315	0.401	A'	0.9523
1365	7.325	0.986	A'	0.9523
1349	7.411	3.9	A'	0.9523
1328	7.532	3.46	A'	0.9523
1320	7.573	2.24	A'	0.9523
1317	7.594	4.89	A'	0.9523
1302	7.68	1.38	A'	0.9523
1297	7.708	1.66	A'	0.9523
1293	7.735	1.73	A'	0.9523
1287	7.772	3.1	A'	0.9523
1276	7.837	3.85	A'	0.9523
1262	7.924	0.0516	A'	0.9523
1254	7.973	5.72	A'	0.9523
1248	8.013	4.99	A'	0.9523
1237	8.085	1.62	A'	0.9523
1222	8.18	4.04	A'	0.9523
1212	8.254	0.0654	A'	0.9523
1204	8.307	0.832	A'	0.9523
1191	8.398	0.292	A'	0.9523
1189	8.409	0.394	A'	0.9523
1181	8.464	0.348	A'	0.9523
1177	8.497	6.14	A'	0.9523
1174	8.517	0.859	A'	0.9523
1165	8.58	0.715	A'	0.9523
1149	8.701	1.31	A'	0.9523
1143	8.745	0.483	A'	0.9523
1138	8.788	4.22	A'	0.9523
1101	9.084	1.01	A'	0.9523
1090	9.173	1.24	A'	0.9523
1038	9.633	2.65	A'	0.9563
1010	9.901	2.19	A'	0.9563
986.9	10.13	0.0027	A"	0.9563
985	10.15	0.0001	A"	0.9563
980.4	10.2	1.28	A'	0.9563
977	10.24	0.0012	A"	0.9563
973.5	10.27	0.0664	A"	0.9563
968	10.33	1.16	A'	0.9563
953.1	10.49	6.2	A"	0.9563
941.1	10.63	7.14	A"	0.9563
915.6	10.92	41.2	A"	0.9563
912.5	10.96	71.9	A"	0.9563
903.3	11.07	0.519	A'	0.9563
902.6	11.08	3.75	A"	0.9563
891	11.22	0.0005	A"	0.9563
883.9	11.31	24.7	A"	0.9563
878.1	11.39	4.23	A'	0.9563
874.2	11.44	13.8	A"	0.9563
868.2	11.52	0.343	A"	0.9563
856.7	11.67	0.609	A"	0.9563
849.8	11.77	4.39	A'	0.9563
846.1	11.82	0.0127	A"	0.9563
839.9	11.91	12.3	A'	0.9563
830.8	12.04	9.44	A"	0.9563
821.1	12.18	0.707	A'	0.9563
801.8	12.47	24.2	A"	0.9563
790.5	12.65	6.24	A"	0.9563
777.3	12.86	0.0542	A'	0.9563
773.7	12.93	3.22	A"	0.9563
773.2	12.93	1.25	A'	0.9563
764	13.09	1.11	A"	0.9563
756	13.23	0.866	A"	0.9563
750	13.33	0.722	A'	0.9563
745.9	13.41	0.0167	A"	0.9563
743	13.46	53.4	A"	0.9563
742.4	13.47	17	A"	0.9563
721.3	13.86	1.42	A'	0.9563
716.1	13.97	0.406	A"	0.9563
710.4	14.08	2.13	A'	0.9563
685.3	14.59	4.94	A'	0.9563
672.2	14.88	5.56	A"	0.9563
652.2	15.33	0.325	A'	0.9563
640.1	15.62	0.36	A'	0.9563
635.4	15.74	2	A"	0.9563
630.9	15.85	3.43	A'	0.9563
617.1	16.21	2.87	A'	0.9563
575.6	17.37	4.43	A'	0.9563
548.8	18.22	0.691	A"	0.9563
546.9	18.28	4.04	A"	0.9563
536.7	18.63	2.26	A'	0.9563
533.9	18.73	0.166	A"	0.9563
527	18.97	0.188	A'	0.9563
526.3	19	0.0017	A"	0.9563
499.7	20.01	0.81	A'	0.9563
472.2	21.18	12.7	A"	0.9563
471.3	21.22	0.351	A'	0.9563
459.3	21.77	5.1	A"	0.9563
454.6	22	0.197	A"	0.9563
452.9	22.08	0.243	A'	0.9563
429.2	23.3	1.64	A'	0.9563
422.6	23.66	4.99	A"	0.9563
405	24.69	0.001	A"	0.9563
395.6	25.28	1.21	A"	0.9563
395.1	25.31	1.53	A'	0.9563
343.8	29.09	0.0724	A"	0.9563
341.1	29.32	0.582	A"	0.9563
328.1	30.47	2.26	A'	0.9563
313.3	31.92	1.39	A'	0.9563
277.3	36.07	0.154	A"	0.9563
268.6	37.23	0.633	A"	0.9563
227	44.04	1.15	A"	0.9563
224.3	44.58	0.262	A'	0.9563
212.5	47.06	0.0872	A"	0.9563
182.7	54.72	0.408	A'	0.9563
168.2	59.45	1.21	A"	0.9563
144.8	69.05	0.0176	A"	0.9563
123.4	81.02	0.0896	A'	0.9563
115.6	86.53	0.253	A"	0.9563
88.7	112.7	0.0989	A"	0.9563
64.88	154.1	0.201	A"	0.9563
54.1	184.8	0.0684	A'	0.9563
53.28	187.7	0.0045	A"	0.9563
25.8	387.7	0.112	A"	0.9563
24.22	412.9	0.0598	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