NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3119	3.207	12.3	A'	0.9595
3107	3.219	43.8	A'	0.9595
3093	3.233	15.2	A'	0.9595
3093	3.234	34	A'	0.9595
3090	3.237	10.4	A'	0.9595
3080	3.247	46	A'	0.9595
3079	3.248	51.8	A'	0.9595
3072	3.256	5.85	A'	0.9595
3070	3.257	66.4	A'	0.9595
3068	3.259	13.5	A'	0.9595
3067	3.26	16.8	A'	0.9595
3062	3.266	23	A'	0.9595
3061	3.267	10.3	A'	0.9595
3055	3.273	9.73	A'	0.9595
3054	3.274	17.9	A'	0.9595
3051	3.278	4.11	A'	0.9595
3050	3.279	0.692	A'	0.9595
3048	3.281	2.89	A'	0.9595
3047	3.282	0.224	A'	0.9595
3045	3.284	7.56	A'	0.9595
1604	6.233	2.77	A'	0.9523
1601	6.248	1.11	A'	0.9523
1598	6.259	0.729	A'	0.9523
1595	6.27	1.35	A'	0.9523
1591	6.287	0.174	A'	0.9523
1587	6.3	4.14	A'	0.9523
1578	6.336	0.692	A'	0.9523
1570	6.368	4.44	A'	0.9523
1535	6.516	1.73	A'	0.9523
1534	6.519	0.668	A'	0.9523
1507	6.635	7.67	A'	0.9523
1500	6.666	17.2	A'	0.9523
1491	6.707	6.17	A'	0.9523
1473	6.791	12.4	A'	0.9523
1459	6.856	12.5	A'	0.9523
1453	6.883	14.2	A'	0.9523
1436	6.963	0.874	A'	0.9523
1429	7	11.3	A'	0.9523
1424	7.022	1.97	A'	0.9523
1422	7.033	3.1	A'	0.9523
1421	7.039	10.6	A'	0.9523
1405	7.118	1.03	A'	0.9523
1371	7.296	1.82	A'	0.9523
1364	7.329	0.61	A'	0.9523
1351	7.402	0.014	A'	0.9523
1342	7.453	1.98	A'	0.9523
1338	7.476	5.61	A'	0.9523
1329	7.523	2.77	A'	0.9523
1321	7.57	0.377	A'	0.9523
1313	7.615	2.5	A'	0.9523
1293	7.734	3.25	A'	0.9523
1288	7.762	1.45	A'	0.9523
1286	7.775	1.83	A'	0.9523
1270	7.874	0.195	A'	0.9523
1262	7.921	0.74	A'	0.9523
1248	8.011	1.83	A'	0.9523
1242	8.05	8.71	A'	0.9523
1227	8.152	3.46	A'	0.9523
1218	8.208	4.95	A'	0.9523
1209	8.268	7.04	A'	0.9523
1199	8.341	2.01	A'	0.9523
1195	8.365	1.92	A'	0.9523
1188	8.418	5.95	A'	0.9523
1179	8.485	0.215	A'	0.9523
1172	8.534	0.484	A'	0.9523
1171	8.541	0.279	A'	0.9523
1164	8.587	2.98	A'	0.9523
1151	8.69	0.37	A'	0.9523
1143	8.745	0.669	A'	0.9523
1120	8.929	0.901	A'	0.9523
1100	9.094	0.381	A'	0.9523
1072	9.332	0.215	A'	0.9523
1039	9.623	4.26	A'	0.9563
1032	9.688	0.117	A'	0.9563
1021	9.797	4.28	A'	0.9563
990.4	10.1	0.416	A'	0.9563
986.2	10.14	0.0873	A"	0.9563
985.6	10.15	0.0099	A"	0.9563
974.5	10.26	0.0223	A"	0.9563
971	10.3	0.0006	A"	0.9563
964.5	10.37	0.0272	A"	0.9563
956.4	10.46	0.755	A"	0.9563
942.7	10.61	5.01	A"	0.9563
941.2	10.63	2.49	A"	0.9563
925.4	10.81	2.48	A'	0.9563
898.5	11.13	34.4	A"	0.9563
889.3	11.25	20.1	A"	0.9563
886.2	11.28	2.83	A'	0.9563
882.6	11.33	48.7	A"	0.9563
875.5	11.42	3.97	A'	0.9563
867.5	11.53	4.35	A"	0.9563
865.8	11.55	2.21	A"	0.9563
863.7	11.58	5.41	A'	0.9563
860.1	11.63	0.475	A"	0.9563
841.1	11.89	4.75	A'	0.9563
819	12.21	21.8	A"	0.9563
812.3	12.31	20.1	A"	0.9563
807.2	12.39	18.9	A"	0.9563
806.6	12.4	1.62	A'	0.9563
794.6	12.59	23.5	A"	0.9563
776.5	12.88	0.607	A"	0.9563
772	12.95	0.126	A"	0.9563
762.2	13.12	8.22	A"	0.9563
760.7	13.15	2.45	A'	0.9563
748.2	13.36	39.4	A"	0.9563
743.5	13.45	0.189	A'	0.9563
742.5	13.47	30.2	A"	0.9563
727.6	13.74	0.936	A'	0.9563
724.4	13.8	3.83	A"	0.9563
703.2	14.22	4.32	A'	0.9563
699.3	14.3	1.14	A"	0.9563
693.9	14.41	12.5	A'	0.9563
660.5	15.14	4.74	A"	0.9563
655.3	15.26	6.47	A'	0.9563
643.2	15.55	1.05	A'	0.9563
618.1	16.18	0.642	A"	0.9563
609	16.42	1.03	A'	0.9563
578.4	17.29	2.99	A"	0.9563
568.3	17.6	4.68	A'	0.9563
560.1	17.85	0.716	A"	0.9563
550.4	18.17	0.541	A'	0.9563
532.6	18.78	6.01	A'	0.9563
532.4	18.78	5.41	A"	0.9563
529.1	18.9	0.0013	A"	0.9563
514.4	19.44	2.65	A'	0.9563
511.8	19.54	0.0041	A"	0.9563
501.8	19.93	2.94	A'	0.9563
484	20.66	2.38	A'	0.9563
482.1	20.74	0.144	A"	0.9563
458.2	21.83	2.97	A'	0.9563
448.1	22.32	3.14	A'	0.9563
432.8	23.11	0.0322	A"	0.9563
429.8	23.27	13.4	A"	0.9563
405.3	24.67	0.05	A'	0.9563
401.5	24.91	0.0026	A"	0.9563
394	25.38	0.422	A"	0.9563
362.3	27.6	2.23	A'	0.9563
330.7	30.24	0.729	A"	0.9563
321.7	31.09	0.12	A"	0.9563
290.3	34.45	0.0858	A'	0.9563
275.9	36.25	0.913	A"	0.9563
262.7	38.07	0.237	A'	0.9563
251.7	39.72	0.0001	A"	0.9563
210.7	47.46	4	A"	0.9563
191	52.35	0.0828	A"	0.9563
171.6	58.26	0.303	A'	0.9563
159.9	62.54	0.313	A"	0.9563
140.4	71.21	0.232	A'	0.9563
139.4	71.72	0.24	A"	0.9563
105.2	95.1	0.0312	A"	0.9563
97.18	102.9	0.0431	A"	0.9563
70.28	142.3	0.418	A"	0.9563
54.64	183	0.0495	A'	0.9563
42.05	237.8	0.0016	A"	0.9563
26.5	377.4	0.0037	A"	0.9563
20.77	481.5	0.0872	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