NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3079	3.248	27.2	A'	0.9597
3079	3.248	112	A'	0.9597
3077	3.249	3.8	A'	0.9597
3067	3.26	83.1	A'	0.9597
3067	3.26	18.3	A'	0.9597
3067	3.261	17.1	A'	0.9597
3062	3.266	6.29	A'	0.9597
3054	3.274	7.5	A'	0.9597
3053	3.275	4.71	A'	0.9597
3052	3.277	9.19	A'	0.9597
3050	3.278	37.8	A'	0.9597
3050	3.279	1.66	A'	0.9597
3049	3.28	20.4	A'	0.9597
3049	3.28	3.22	A'	0.9597
3048	3.281	5.08	A'	0.9597
3047	3.282	1.22	A'	0.9597
3046	3.283	0.885	A'	0.9597
3045	3.284	9.48	A'	0.9597
3045	3.285	4.86	A'	0.9597
3044	3.285	1.24	A'	0.9597
1638	6.107	3.86	A'	0.9691
1634	6.119	3.82	A'	0.9691
1628	6.144	0.479	A'	0.9691
1617	6.184	1.04	A'	0.9691
1605	6.23	1.08	A'	0.9691
1591	6.285	1.22	A'	0.9691
1583	6.315	3.41	A'	0.9691
1565	6.388	1.57	A'	0.9691
1551	6.447	0.435	A'	0.9691
1545	6.473	0.496	A'	0.9691
1530	6.537	1.11	A'	0.9691
1521	6.573	0.758	A'	0.9691
1505	6.645	20.4	A'	0.9691
1496	6.687	11.9	A'	0.9691
1475	6.78	3.33	A'	0.9691
1457	6.862	1.03	A'	0.9691
1447	6.912	6.97	A'	0.9691
1436	6.962	2.91	A'	0.9691
1422	7.031	0.165	A'	0.9691
1417	7.057	2.49	A'	0.9691
1403	7.128	6.49	A'	0.9691
1399	7.148	0.913	A'	0.9691
1388	7.203	0.332	A'	0.9691
1383	7.229	2.01	A'	0.9691
1380	7.244	0.243	A'	0.9691
1367	7.315	0.186	A'	0.9691
1356	7.372	6.68	A'	0.9691
1331	7.513	6.5	A'	0.9691
1325	7.545	2.01	A'	0.9691
1313	7.615	1.84	A'	0.9691
1301	7.688	0.155	A'	0.9691
1290	7.754	21.2	A'	0.9691
1277	7.828	5.24	A'	0.9691
1271	7.87	2.58	A'	0.9691
1266	7.9	0.892	A'	0.9691
1262	7.927	0.782	A'	0.9691
1256	7.962	1.9	A'	0.9691
1242	8.053	3.18	A'	0.9691
1236	8.088	0.6	A'	0.9691
1219	8.206	0.599	A'	0.9691
1198	8.345	0.736	A'	0.9691
1191	8.4	1.43	A'	0.9691
1185	8.436	0.184	A'	0.9691
1180	8.472	0.336	A'	0.9691
1177	8.497	2.32	A'	0.9691
1174	8.52	0.741	A'	0.9691
1159	8.627	0.0097	A'	0.9691
1152	8.683	0.819	A'	0.9691
1137	8.798	4.34	A'	0.9691
1122	8.913	3.09	A'	0.9691
1117	8.955	0.642	A'	0.9691
1099	9.095	1.02	A'	0.9691
1027	9.741	2.8	A'	0.9794
1006	9.935	2.55	A'	0.9794
972.5	10.28	3.21	A'	0.9794
969.8	10.31	0	A"	0.9794
968.1	10.33	0.003	A"	0.9794
961.8	10.4	0.0026	A"	0.9794
942.7	10.61	3.62	A"	0.9794
936.2	10.68	5.02	A"	0.9794
910	10.99	1.27	A'	0.9794
906.8	11.03	0.297	A"	0.9794
901.8	11.09	119	A"	0.9794
900.1	11.11	0.537	A'	0.9794
897.4	11.14	1.94	A"	0.9794
891.3	11.22	4.31	A"	0.9794
882.9	11.33	2.25	A"	0.9794
880	11.36	0.251	A'	0.9794
873.6	11.45	5.01	A"	0.9794
867	11.53	22.2	A"	0.9794
850.8	11.75	0.509	A"	0.9794
850	11.77	10.3	A'	0.9794
845.3	11.83	2.35	A"	0.9794
842.4	11.87	0.62	A"	0.9794
831.9	12.02	0.0013	A"	0.9794
828.9	12.06	2.28	A'	0.9794
813.2	12.3	0.733	A'	0.9794
810	12.35	0.649	A"	0.9794
792.8	12.61	0.298	A'	0.9794
790.3	12.65	1.77	A"	0.9794
770.1	12.99	1.14	A"	0.9794
766.7	13.04	0.1	A'	0.9794
759.1	13.17	0.0138	A"	0.9794
755.9	13.23	0.427	A"	0.9794
751	13.31	0.586	A'	0.9794
748	13.37	0.165	A"	0.9794
744.7	13.43	35.7	A"	0.9794
739.2	13.53	4.24	A'	0.9794
737.8	13.55	27.2	A"	0.9794
729.6	13.71	0.0222	A"	0.9794
723.5	13.82	3.85	A'	0.9794
697	14.35	0.354	A"	0.9794
660.2	15.15	0.919	A'	0.9794
642.6	15.56	0.301	A'	0.9794
640	15.62	2.58	A"	0.9794
634.8	15.75	0.0061	A'	0.9794
626.2	15.97	4.72	A'	0.9794
622.2	16.07	1.08	A'	0.9794
586.2	17.06	7.31	A'	0.9794
558.1	17.92	5.09	A'	0.9794
548.9	18.22	0.0681	A"	0.9794
536.2	18.65	0.39	A"	0.9794
529.1	18.9	0.0773	A"	0.9794
527.3	18.96	0.0478	A'	0.9794
493.2	20.28	0.286	A'	0.9794
484.1	20.66	0.343	A'	0.9794
476.2	21	9.32	A"	0.9794
470.4	21.26	0.0161	A"	0.9794
468.2	21.36	0.267	A"	0.9794
465	21.51	12.8	A"	0.9794
455.5	21.95	0.26	A"	0.9794
437.3	22.87	1.4	A'	0.9794
416.6	24	0.363	A'	0.9794
408.9	24.45	0.505	A"	0.9794
386.7	25.86	0.635	A"	0.9794
384.7	25.99	1.22	A'	0.9794
361.6	27.65	0.0295	A"	0.9794
335.3	29.82	0.462	A"	0.9794
325.6	30.72	3.1	A'	0.9794
293.6	34.06	0.208	A"	0.9794
292.4	34.2	1.3	A'	0.9794
265.2	37.71	0.0346	A"	0.9794
242.9	41.17	0.0001	A"	0.9794
214.3	46.66	0.0498	A"	0.9794
211	47.39	0.186	A'	0.9794
190.7	52.43	0.0459	A'	0.9794
172.2	58.07	0.175	A"	0.9794
151	66.22	0.371	A"	0.9794
120.5	82.99	0.322	A"	0.9794
118.7	84.24	0.527	A'	0.9794
86.46	115.7	0.138	A"	0.9794
79.17	126.3	0.178	A"	0.9794
54.69	182.8	0.118	A'	0.9794
49.29	202.9	0.0011	A"	0.9794
31.03	322.3	0.0022	A"	0.9794
20.92	478	0.122	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