NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3111	3.214	24.8	A'	0.9597
3103	3.223	34.9	A'	0.9597
3092	3.234	1.89	A'	0.9597
3090	3.236	0.0564	A'	0.9597
3082	3.245	13.4	A'	0.9597
3079	3.248	63.3	A'	0.9597
3077	3.25	9.03	A'	0.9597
3075	3.252	44	A'	0.9597
3070	3.257	13.4	A'	0.9597
3066	3.261	49.3	A'	0.9597
3066	3.261	9.99	A'	0.9597
3062	3.266	5.78	A'	0.9597
3061	3.267	17	A'	0.9597
3055	3.274	19.7	A'	0.9597
3053	3.275	3.59	A'	0.9597
3053	3.276	2.81	A'	0.9597
3050	3.279	1.09	A'	0.9597
3049	3.28	6.73	A'	0.9597
3048	3.28	0.264	A'	0.9597
3045	3.284	9.14	A'	0.9597
1633	6.123	2.36	A'	0.9691
1626	6.149	1.8	A'	0.9691
1623	6.16	1.44	A'	0.9691
1616	6.186	1.11	A'	0.9691
1614	6.194	0.532	A'	0.9691
1610	6.211	2.39	A'	0.9691
1593	6.278	0.351	A'	0.9691
1586	6.303	2.98	A'	0.9691
1565	6.391	0.691	A'	0.9691
1562	6.4	1.36	A'	0.9691
1531	6.53	4.11	A'	0.9691
1516	6.596	9.17	A'	0.9691
1509	6.627	14.1	A'	0.9691
1487	6.726	11.9	A'	0.9691
1481	6.753	3.29	A'	0.9691
1461	6.845	1.85	A'	0.9691
1448	6.906	22.3	A'	0.9691
1442	6.936	2.51	A'	0.9691
1435	6.969	0.0717	A'	0.9691
1429	6.996	3.45	A'	0.9691
1420	7.043	4.9	A'	0.9691
1396	7.164	0.174	A'	0.9691
1388	7.205	0.189	A'	0.9691
1382	7.238	0.539	A'	0.9691
1369	7.303	3.87	A'	0.9691
1360	7.353	2.37	A'	0.9691
1346	7.43	3.61	A'	0.9691
1342	7.45	1.57	A'	0.9691
1334	7.494	4.41	A'	0.9691
1325	7.546	0.857	A'	0.9691
1307	7.652	0.0175	A'	0.9691
1285	7.784	1.52	A'	0.9691
1277	7.833	9.78	A'	0.9691
1270	7.875	1.98	A'	0.9691
1257	7.953	1.93	A'	0.9691
1256	7.962	0.804	A'	0.9691
1240	8.066	10	A'	0.9691
1233	8.112	0.954	A'	0.9691
1220	8.195	3.75	A'	0.9691
1215	8.228	2.26	A'	0.9691
1206	8.293	2.4	A'	0.9691
1194	8.378	0.0751	A'	0.9691
1190	8.406	0.0876	A'	0.9691
1182	8.46	6.72	A'	0.9691
1172	8.53	0.539	A'	0.9691
1158	8.636	0.0609	A'	0.9691
1153	8.676	1.49	A'	0.9691
1149	8.702	1.42	A'	0.9691
1139	8.781	3.2	A'	0.9691
1133	8.822	2.88	A'	0.9691
1108	9.029	0.078	A'	0.9691
1079	9.268	0.0171	A'	0.9794
1049	9.532	1.9	A'	0.9794
1040	9.62	2.89	A'	0.9794
1024	9.766	2.39	A'	0.9794
968.8	10.32	0.0052	A"	0.9794
967.5	10.34	1.07	A'	0.9794
965.4	10.36	0.133	A"	0.9794
958.6	10.43	0.0659	A"	0.9794
947.3	10.56	0.77	A"	0.9794
937.6	10.67	3.85	A"	0.9794
935.1	10.69	0.174	A"	0.9794
923.8	10.83	0.528	A"	0.9794
916.1	10.92	0.177	A'	0.9794
912.3	10.96	3.5	A"	0.9794
895.4	11.17	2.21	A"	0.9794
891.5	11.22	1.18	A'	0.9794
879.8	11.37	64.4	A"	0.9794
872.3	11.46	18.8	A"	0.9794
869.5	11.5	0.428	A'	0.9794
860.6	11.62	10.2	A'	0.9794
860.2	11.63	3.69	A"	0.9794
854.9	11.7	4.02	A"	0.9794
843.9	11.85	0.0207	A"	0.9794
838.9	11.92	22	A'	0.9794
822.7	12.15	10.7	A"	0.9794
822.3	12.16	0.428	A'	0.9794
813.9	12.29	18.6	A"	0.9794
801.6	12.48	17	A"	0.9794
792.5	12.62	7.09	A"	0.9794
788.6	12.68	0.382	A'	0.9794
782.4	12.78	0.109	A"	0.9794
771.4	12.96	7.94	A"	0.9794
755.7	13.23	0.611	A"	0.9794
750.9	13.32	25.8	A"	0.9794
745.2	13.42	0.122	A'	0.9794
744.2	13.44	38.8	A"	0.9794
738.5	13.54	0.351	A'	0.9794
736	13.59	2.13	A"	0.9794
703.2	14.22	14.2	A'	0.9794
695.8	14.37	0.0434	A"	0.9794
672	14.88	5.76	A'	0.9794
660.2	15.15	1.84	A"	0.9794
658.1	15.19	8.84	A'	0.9794
626.1	15.97	3.54	A'	0.9794
612.2	16.34	1.62	A"	0.9794
596.8	16.76	2.32	A'	0.9794
593.1	16.86	1.57	A"	0.9794
579.8	17.25	1.36	A'	0.9794
552.9	18.08	0.238	A"	0.9794
543.4	18.4	0.54	A'	0.9794
538.5	18.57	0.0335	A"	0.9794
537.6	18.6	5.58	A'	0.9794
525.5	19.03	2.8	A"	0.9794
525.2	19.04	7.71	A'	0.9794
514.7	19.43	0.146	A"	0.9794
506.2	19.75	11.6	A'	0.9794
481.5	20.77	0.233	A'	0.9794
473.8	21.1	6.17	A"	0.9794
463.2	21.59	1.63	A"	0.9794
453.8	22.04	7.97	A'	0.9794
419.1	23.86	3.45	A"	0.9794
417.6	23.95	0.0813	A'	0.9794
408.6	24.47	1.3	A"	0.9794
407.8	24.52	1.06	A'	0.9794
384.3	26.02	0.017	A"	0.9794
363.1	27.54	0.28	A'	0.9794
355	28.17	0.0242	A"	0.9794
305.9	32.7	2.61	A'	0.9794
294.8	33.92	0.175	A"	0.9794
286.4	34.91	0.0114	A"	0.9794
250.3	39.95	2.08	A"	0.9794
238.7	41.89	0.397	A'	0.9794
227.4	43.98	0.379	A"	0.9794
196.8	50.8	1.21	A"	0.9794
190.5	52.49	0.0023	A'	0.9794
161.2	62.05	0.193	A"	0.9794
139	71.95	0.357	A"	0.9794
126.2	79.23	0.0189	A'	0.9794
101.3	98.71	0.0007	A"	0.9794
95.2	105	0.368	A"	0.9794
62.38	160.3	0.0773	A'	0.9794
58.17	171.9	0.0285	A"	0.9794
48.65	205.5	0.0007	A"	0.9794
29.42	339.9	0.0099	A"	0.9794
17.02	587.6	0.0596	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