NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3128	3.197	3.75	A'	0.9597
3117	3.208	5.72	A'	0.9597
3107	3.219	3.38	A'	0.9597
3106	3.22	5.1	A'	0.9597
3105	3.22	1	A'	0.9597
3102	3.224	17.6	A'	0.9597
3096	3.23	0.0951	A'	0.9597
3096	3.23	2.54	A'	0.9597
3089	3.237	0.43	A'	0.9597
3084	3.242	2.44	A'	0.9597
3084	3.242	2.38	A'	0.9597
3084	3.242	0.764	A'	0.9597
3082	3.245	0.0613	A'	0.9597
3080	3.247	6.65	A'	0.9597
3078	3.249	0.096	A'	0.9597
3075	3.252	1.35	A'	0.9597
3074	3.253	0.159	A'	0.9597
3073	3.254	0.0043	A'	0.9597
3072	3.255	0.215	A'	0.9597
3071	3.256	0.0294	A'	0.9597
1602	6.242	409	A'	0.9691
1595	6.269	43.6	A'	0.9691
1588	6.297	92.8	A'	0.9691
1567	6.382	148	A'	0.9691
1561	6.405	319	A'	0.9691
1549	6.457	283	A'	0.9691
1546	6.47	175	A'	0.9691
1542	6.485	907	A'	0.9691
1530	6.534	254	A'	0.9691
1524	6.561	128	A'	0.9691
1517	6.591	1.03e+3	A'	0.9691
1509	6.627	0.57	A'	0.9691
1501	6.663	61.1	A'	0.9691
1494	6.691	24.4	A'	0.9691
1475	6.781	3.68	A'	0.9691
1456	6.869	195	A'	0.9691
1446	6.918	12	A'	0.9691
1433	6.978	19.9	A'	0.9691
1431	6.987	1.81	A'	0.9691
1429	6.998	40.2	A'	0.9691
1422	7.035	191	A'	0.9691
1405	7.119	53.7	A'	0.9691
1399	7.147	123	A'	0.9691
1384	7.226	52.3	A'	0.9691
1371	7.292	492	A'	0.9691
1367	7.315	616	A'	0.9691
1355	7.38	62.4	A'	0.9691
1330	7.517	688	A'	0.9691
1323	7.56	933	A'	0.9691
1315	7.602	121	A'	0.9691
1302	7.678	166	A'	0.9691
1293	7.735	80	A'	0.9691
1283	7.796	60.8	A'	0.9691
1274	7.85	29.9	A'	0.9691
1267	7.895	1.32	A'	0.9691
1260	7.936	106	A'	0.9691
1256	7.963	40.4	A'	0.9691
1249	8.009	1.61	A'	0.9691
1241	8.059	286	A'	0.9691
1227	8.152	769	A'	0.9691
1222	8.184	294	A'	0.9691
1214	8.238	15.2	A'	0.9691
1196	8.358	32.3	A'	0.9691
1189	8.411	74.8	A'	0.9691
1179	8.482	18.7	A'	0.9691
1172	8.53	1.24	A'	0.9691
1168	8.562	98	A'	0.9691
1150	8.694	360	A'	0.9691
1149	8.703	12.7	A'	0.9691
1139	8.783	13.3	A'	0.9691
1118	8.943	5.35	A'	0.9691
1085	9.215	103	A'	0.9794
1044	9.582	0.0839	A'	0.9794
1033	9.682	9.42	A'	0.9794
1029	9.718	19.8	A'	0.9794
1012	9.882	0.0225	A"	0.9794
999.8	10	0.0319	A"	0.9794
981	10.19	4.55	A"	0.9794
978.1	10.22	7.06	A"	0.9794
970.3	10.31	0.0153	A"	0.9794
960.6	10.41	1.07	A"	0.9794
955.4	10.47	19.5	A"	0.9794
952.2	10.5	22.5	A"	0.9794
947.2	10.56	10.8	A"	0.9794
925.3	10.81	0.193	A"	0.9794
923.7	10.83	2.65	A'	0.9794
914.2	10.94	0.0713	A"	0.9794
905.2	11.05	0.558	A'	0.9794
890.7	11.23	6.34	A"	0.9794
878.2	11.39	8.18	A"	0.9794
872	11.47	10.8	A'	0.9794
870.2	11.49	3.56	A"	0.9794
866.2	11.54	11.1	A'	0.9794
861.4	11.61	0.0115	A"	0.9794
853.3	11.72	47.8	A'	0.9794
836.5	11.95	2.99	A"	0.9794
829.4	12.06	10.2	A"	0.9794
827.9	12.08	3.17	A'	0.9794
822.2	12.16	51.5	A"	0.9794
818.9	12.21	16.8	A'	0.9794
776	12.89	0.716	A"	0.9794
774.6	12.91	1.57	A'	0.9794
760.4	13.15	38.4	A"	0.9794
756.5	13.22	40.6	A"	0.9794
748.1	13.37	0.883	A"	0.9794
747.9	13.37	0.034	A'	0.9794
740.8	13.5	1.42	A'	0.9794
739.5	13.52	2.24	A"	0.9794
729.2	13.71	0.324	A"	0.9794
718.4	13.92	0.638	A'	0.9794
701.4	14.26	0.0654	A"	0.9794
675.2	14.81	0.0863	A"	0.9794
666.7	15	3.19	A'	0.9794
638.2	15.67	4.33	A'	0.9794
621.2	16.1	1.03	A"	0.9794
619.8	16.13	0.262	A'	0.9794
606.2	16.5	10.9	A'	0.9794
567.2	17.63	93.6	A'	0.9794
555.3	18.01	29.9	A'	0.9794
544.6	18.36	0.62	A"	0.9794
531.7	18.81	14.5	A'	0.9794
512.1	19.53	0.0602	A"	0.9794
508.3	19.67	1.27	A"	0.9794
507.7	19.7	9.41	A'	0.9794
492.7	20.3	0.138	A"	0.9794
490	20.41	17.8	A'	0.9794
486.6	20.55	13.3	A'	0.9794
465.6	21.48	1.25	A"	0.9794
457.7	21.85	1.05	A'	0.9794
454	22.03	3.11	A"	0.9794
441.1	22.67	0.557	A"	0.9794
436.9	22.89	5.89	A'	0.9794
428.5	23.34	23.9	A"	0.9794
400.9	24.94	0.983	A"	0.9794
396.5	25.22	0.129	A'	0.9794
392.2	25.5	2.06	A"	0.9794
356	28.09	0.78	A"	0.9794
320.6	31.19	9.81	A'	0.9794
308	32.47	0	A"	0.9794
303	33.01	33.3	A'	0.9794
272.7	36.67	1.86	A"	0.9794
253.3	39.48	2.33	A"	0.9794
228.8	43.71	4.18	A'	0.9794
208.8	47.9	3.19	A"	0.9794
194.9	51.31	0.548	A"	0.9794
173.6	57.59	0.0333	A"	0.9794
173.1	57.78	4.66	A'	0.9794
139.9	71.49	2.39	A'	0.9794
119.8	83.48	0.0115	A"	0.9794
106.4	93.98	0.0001	A"	0.9794
89.88	111.3	0.536	A"	0.9794
58.48	171	0.487	A'	0.9794
56.61	176.7	0.24	A"	0.9794
42.51	235.3	0.0116	A"	0.9794
24.85	402.5	0.263	A"	0.9794
16.21	616.9	0.204	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