NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3108	3.218	10.1	A'	0.9597
3103	3.223	24.5	A'	0.9597
3097	3.229	25	A'	0.9597
3086	3.241	5.93	A'	0.9597
3084	3.242	11.1	A'	0.9597
3076	3.251	44.3	A'	0.9597
3075	3.252	50.9	A'	0.9597
3074	3.253	10.5	A'	0.9597
3068	3.26	15.7	A'	0.9597
3067	3.26	59.9	A'	0.9597
3066	3.261	18.8	A'	0.9597
3061	3.267	18.9	A'	0.9597
3060	3.268	6.17	A'	0.9597
3055	3.274	11.5	A'	0.9597
3053	3.275	6.77	A'	0.9597
3051	3.278	3.87	A'	0.9597
3050	3.279	1.01	A'	0.9597
3049	3.28	5.86	A'	0.9597
3048	3.281	2.58	A'	0.9597
3044	3.285	9.65	A'	0.9597
1630	6.134	3.54	A'	0.9691
1624	6.157	0.59	A'	0.9691
1624	6.159	0.273	A'	0.9691
1618	6.182	0.327	A'	0.9691
1613	6.2	1.12	A'	0.9691
1611	6.206	0.714	A'	0.9691
1601	6.246	6.68	A'	0.9691
1594	6.273	1.4	A'	0.9691
1562	6.403	0.438	A'	0.9691
1559	6.414	0.468	A'	0.9691
1530	6.536	2.19	A'	0.9691
1521	6.575	20	A'	0.9691
1502	6.657	23.7	A'	0.9691
1492	6.702	2.74	A'	0.9691
1470	6.801	4.21	A'	0.9691
1461	6.845	0.229	A'	0.9691
1446	6.915	9.42	A'	0.9691
1440	6.945	3.5	A'	0.9691
1435	6.97	6.4	A'	0.9691
1429	6.995	0.366	A'	0.9691
1426	7.015	7.07	A'	0.9691
1419	7.049	7.89	A'	0.9691
1388	7.206	1.71	A'	0.9691
1378	7.256	1.78	A'	0.9691
1363	7.336	2.82	A'	0.9691
1358	7.364	0.535	A'	0.9691
1349	7.416	0.779	A'	0.9691
1340	7.465	3.45	A'	0.9691
1332	7.505	3.84	A'	0.9691
1325	7.547	0.431	A'	0.9691
1296	7.716	0.723	A'	0.9691
1280	7.81	2.43	A'	0.9691
1277	7.829	0.97	A'	0.9691
1272	7.859	5.04	A'	0.9691
1257	7.956	1.62	A'	0.9691
1251	7.991	5.87	A'	0.9691
1240	8.062	1.23	A'	0.9691
1227	8.153	4.29	A'	0.9691
1217	8.214	6.37	A'	0.9691
1212	8.252	5.24	A'	0.9691
1205	8.296	1.39	A'	0.9691
1199	8.342	1.96	A'	0.9691
1185	8.44	2.03	A'	0.9691
1174	8.519	5.33	A'	0.9691
1168	8.563	0.452	A'	0.9691
1160	8.617	0.0691	A'	0.9691
1157	8.641	3.28	A'	0.9691
1148	8.707	0.93	A'	0.9691
1142	8.76	0.109	A'	0.9691
1123	8.903	0.639	A'	0.9691
1100	9.091	0.751	A'	0.9691
1087	9.195	0.144	A'	0.9794
1052	9.507	3.3	A'	0.9794
1046	9.557	3.73	A'	0.9794
1030	9.708	0.97	A'	0.9794
977.1	10.23	0.319	A'	0.9794
965.8	10.35	0.0753	A"	0.9794
965.1	10.36	0.0042	A"	0.9794
957.5	10.44	0.052	A"	0.9794
953.3	10.49	5.1	A'	0.9794
952.4	10.5	0.0208	A"	0.9794
944.2	10.59	0.0034	A"	0.9794
932.8	10.72	0.0131	A"	0.9794
924.3	10.82	5.02	A"	0.9794
921.2	10.86	2.6	A"	0.9794
894.9	11.17	1.32	A'	0.9794
891.3	11.22	30.4	A"	0.9794
877.6	11.39	10	A"	0.9794
869.5	11.5	1.82	A'	0.9794
868.3	11.52	40.7	A"	0.9794
862.7	11.59	2.64	A'	0.9794
861.7	11.6	12.6	A"	0.9794
858.9	11.64	0.705	A"	0.9794
840	11.9	1.09	A"	0.9794
838.8	11.92	12.6	A'	0.9794
819.5	12.2	8.21	A"	0.9794
813.5	12.29	34.6	A"	0.9794
806.2	12.4	1.63	A"	0.9794
799.4	12.51	0.401	A'	0.9794
790.9	12.64	12.6	A"	0.9794
782.7	12.78	0.769	A"	0.9794
776.3	12.88	0.522	A"	0.9794
770.4	12.98	2.43	A'	0.9794
762.4	13.12	1.06	A"	0.9794
750.4	13.33	42	A"	0.9794
743.4	13.45	19.7	A"	0.9794
743	13.46	4.62	A'	0.9794
726.3	13.77	1.63	A'	0.9794
724.3	13.81	0.174	A"	0.9794
713.6	14.01	0.553	A'	0.9794
699.6	14.29	8.26	A"	0.9794
692.6	14.44	14.7	A'	0.9794
661.7	15.11	0.0016	A"	0.9794
657.6	15.21	3.25	A'	0.9794
628.7	15.9	5.31	A'	0.9794
620.8	16.11	2.33	A"	0.9794
585.6	17.08	8.64	A'	0.9794
583.8	17.13	1.31	A"	0.9794
578.1	17.3	0.573	A'	0.9794
558.6	17.9	0.252	A"	0.9794
558.1	17.92	0.0359	A'	0.9794
539.1	18.55	1.08	A"	0.9794
529.1	18.9	0.367	A"	0.9794
523.5	19.1	0.068	A'	0.9794
517.3	19.33	0.163	A"	0.9794
511.7	19.54	0.723	A'	0.9794
506.6	19.74	0.599	A'	0.9794
492.9	20.29	9.13	A'	0.9794
485.9	20.58	0.524	A"	0.9794
451.9	22.13	7.92	A'	0.9794
436.3	22.92	10.5	A"	0.9794
421.5	23.72	0.733	A'	0.9794
420.6	23.78	0.0181	A"	0.9794
415.9	24.05	0.511	A"	0.9794
410.7	24.35	1.8	A'	0.9794
388.6	25.73	0.0163	A"	0.9794
350.7	28.51	0.597	A'	0.9794
346.1	28.89	0.251	A"	0.9794
323.7	30.89	1.7	A'	0.9794
310.4	32.22	0.0501	A"	0.9794
284.5	35.15	0.0127	A"	0.9794
247.6	40.39	2.75	A"	0.9794
236.8	42.22	0.419	A'	0.9794
211.5	47.27	0.392	A"	0.9794
199.4	50.15	0.776	A"	0.9794
193	51.8	0.152	A'	0.9794
156.5	63.91	0.347	A"	0.9794
142.4	70.23	0.0208	A"	0.9794
127.6	78.37	0.108	A'	0.9794
104.9	95.3	0.542	A"	0.9794
97.86	102.2	0.0173	A"	0.9794
68.23	146.6	0.108	A"	0.9794
56.83	176	0.0483	A'	0.9794
45.06	221.9	0.0082	A"	0.9794
24.91	401.4	0.02	A"	0.9794
21.29	469.8	0.0661	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