NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3105	3.22	1.21	A'	0.9597
3105	3.221	27.2	A'	0.9597
3100	3.225	2.57	A'	0.9597
3096	3.23	0.137	A'	0.9597
3093	3.233	2.48	A'	0.9597
3092	3.234	0.513	A'	0.9597
3091	3.235	0.544	A'	0.9597
3088	3.239	8.97	A'	0.9597
3084	3.243	1.96	A'	0.9597
3084	3.243	0.228	A'	0.9597
3082	3.245	0.075	A'	0.9597
3079	3.248	2.68	A'	0.9597
3079	3.248	0.0895	A'	0.9597
3078	3.249	2.51	A'	0.9597
3075	3.252	1.43	A'	0.9597
3074	3.253	0.268	A'	0.9597
3074	3.253	0.455	A'	0.9597
3073	3.254	0.0085	A'	0.9597
3072	3.255	0.165	A'	0.9597
3071	3.257	0.0098	A'	0.9597
1605	6.229	81.6	A'	0.9691
1594	6.272	10.2	A'	0.9691
1586	6.305	6	A'	0.9691
1578	6.339	695	A'	0.9691
1567	6.381	678	A'	0.9691
1558	6.418	94.5	A'	0.9691
1543	6.481	618	A'	0.9691
1539	6.497	106	A'	0.9691
1533	6.522	325	A'	0.9691
1519	6.585	1.18e+3	A'	0.9691
1511	6.616	3.1	A'	0.9691
1506	6.639	242	A'	0.9691
1496	6.683	17	A'	0.9691
1479	6.76	3.03	A'	0.9691
1471	6.796	114	A'	0.9691
1458	6.858	34.1	A'	0.9691
1452	6.887	221	A'	0.9691
1438	6.953	199	A'	0.9691
1434	6.976	30.6	A'	0.9691
1429	6.996	64.9	A'	0.9691
1417	7.059	0.77	A'	0.9691
1405	7.117	21.2	A'	0.9691
1401	7.14	21.1	A'	0.9691
1390	7.196	61.4	A'	0.9691
1371	7.295	68	A'	0.9691
1366	7.318	1.72e+3	A'	0.9691
1355	7.382	19.7	A'	0.9691
1342	7.45	1.26e+3	A'	0.9691
1336	7.486	7.42	A'	0.9691
1313	7.616	29.4	A'	0.9691
1303	7.677	109	A'	0.9691
1296	7.717	7.04	A'	0.9691
1286	7.775	11.2	A'	0.9691
1281	7.804	3.91	A'	0.9691
1275	7.843	13	A'	0.9691
1265	7.905	63.5	A'	0.9691
1250	8.002	390	A'	0.9691
1241	8.061	71.9	A'	0.9691
1231	8.121	37	A'	0.9691
1225	8.162	468	A'	0.9691
1216	8.224	87.9	A'	0.9691
1207	8.283	4.72	A'	0.9691
1197	8.356	77	A'	0.9691
1194	8.377	85.2	A'	0.9691
1182	8.457	54.4	A'	0.9691
1172	8.533	1.47	A'	0.9691
1169	8.554	101	A'	0.9691
1158	8.639	5.38	A'	0.9691
1145	8.735	109	A'	0.9691
1119	8.94	26.1	A'	0.9691
1114	8.978	82	A'	0.9691
1099	9.1	52.5	A'	0.9691
1054	9.488	9.37	A'	0.9794
1033	9.682	10.6	A'	0.9794
1013	9.875	6.38	A'	0.9794
1011	9.89	0.0511	A"	0.9794
999.4	10.01	0.0021	A"	0.9794
985.8	10.14	0	A"	0.9794
981.6	10.19	0.207	A"	0.9794
977.5	10.23	9.3	A"	0.9794
958.1	10.44	16.8	A"	0.9794
954.2	10.48	2.66	A"	0.9794
948.7	10.54	43.9	A"	0.9794
929.2	10.76	3.17	A'	0.9794
925.9	10.8	0.482	A"	0.9794
914.3	10.94	3.28	A"	0.9794
905.4	11.05	0.484	A'	0.9794
897.9	11.14	2.55	A"	0.9794
892.8	11.2	52.5	A"	0.9794
885.6	11.29	1.04	A"	0.9794
876.6	11.41	0.119	A"	0.9794
874.6	11.43	1.81	A'	0.9794
874	11.44	0.0032	A"	0.9794
871.6	11.47	13.4	A'	0.9794
860.1	11.63	0.0008	A"	0.9794
844	11.85	1.93	A'	0.9794
826.1	12.1	0.004	A"	0.9794
825.2	12.12	1.05	A'	0.9794
821.3	12.18	21.1	A"	0.9794
778.1	12.85	0.77	A'	0.9794
769.9	12.99	5.74	A"	0.9794
760.6	13.15	1.89	A'	0.9794
760.3	13.15	43.5	A"	0.9794
758.5	13.18	7.76	A"	0.9794
751.1	13.31	15	A"	0.9794
748.8	13.35	0.384	A'	0.9794
747.5	13.38	0.788	A"	0.9794
736.4	13.58	1.88	A'	0.9794
728.5	13.73	0.156	A"	0.9794
721.1	13.87	1.13	A'	0.9794
702.6	14.23	0.31	A"	0.9794
694.6	14.4	0.357	A'	0.9794
682.4	14.65	3.03	A"	0.9794
645.5	15.49	6.75	A'	0.9794
633.2	15.79	3.57	A"	0.9794
620.9	16.11	1.19	A'	0.9794
617.2	16.2	0.326	A'	0.9794
598.6	16.71	8.68	A'	0.9794
564.2	17.72	7.68	A'	0.9794
538.1	18.58	1.52	A"	0.9794
521.5	19.18	62.3	A'	0.9794
515	19.42	0.755	A"	0.9794
509.5	19.63	1.81	A"	0.9794
506.6	19.74	1.01	A'	0.9794
499.7	20.01	0.215	A"	0.9794
488.7	20.46	1.22	A'	0.9794
475	21.05	12.2	A'	0.9794
464.2	21.54	2.31	A"	0.9794
450.5	22.2	0.917	A"	0.9794
443.7	22.54	21.6	A'	0.9794
433.7	23.06	0.496	A'	0.9794
429.5	23.29	18.1	A"	0.9794
426	23.47	11.2	A"	0.9794
402.6	24.84	2.84	A"	0.9794
394.3	25.36	0.0737	A"	0.9794
382.4	26.15	2.34	A'	0.9794
359.4	27.82	0.0051	A"	0.9794
345.3	28.96	0.128	A'	0.9794
319	31.35	0.0054	A"	0.9794
299.3	33.41	0.0002	A"	0.9794
287.5	34.78	12.6	A'	0.9794
247.1	40.47	0.284	A"	0.9794
242.9	41.16	1.9	A'	0.9794
222.7	44.91	0.309	A"	0.9794
201.1	49.73	3.43	A"	0.9794
162.2	61.64	0.646	A"	0.9794
154	64.94	5.68	A'	0.9794
142.9	70	0.0022	A"	0.9794
136.5	73.28	0.0318	A'	0.9794
109.4	91.44	0.0206	A"	0.9794
94.43	105.9	0.233	A"	0.9794
70.53	141.8	0.854	A"	0.9794
54.93	182.1	0.231	A'	0.9794
42.97	232.7	0.0152	A"	0.9794
29.85	335	0.247	A"	0.9794
17.61	567.8	0.39	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