NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3112	3.214	26.7	A'	0.9597
3103	3.222	36.7	A'	0.9597
3103	3.223	23.4	A'	0.9597
3097	3.229	22.6	A'	0.9597
3092	3.235	1.44	A'	0.9597
3090	3.236	0.0834	A'	0.9597
3086	3.241	5.62	A'	0.9597
3081	3.245	15.5	A'	0.9597
3076	3.251	52.6	A'	0.9597
3075	3.252	37.7	A'	0.9597
3074	3.254	1.51	A'	0.9597
3070	3.258	12.6	A'	0.9597
3061	3.267	21.4	A'	0.9597
3061	3.267	16.3	A'	0.9597
3055	3.274	17.5	A'	0.9597
3054	3.274	15.1	A'	0.9597
3053	3.275	8.8	A'	0.9597
3053	3.276	2.27	A'	0.9597
3050	3.279	1.07	A'	0.9597
3050	3.279	1.16	A'	0.9597
1627	6.147	1.45	A'	0.9691
1624	6.158	2.19	A'	0.9691
1620	6.171	0.616	A'	0.9691
1616	6.186	0.046	A'	0.9691
1614	6.194	4.18	A'	0.9691
1606	6.225	4.32	A'	0.9691
1597	6.26	3.82	A'	0.9691
1586	6.304	2.7	A'	0.9691
1564	6.396	1.59	A'	0.9691
1556	6.425	4.79	A'	0.9691
1531	6.534	0.327	A'	0.9691
1526	6.554	5.36	A'	0.9691
1509	6.626	0.565	A'	0.9691
1488	6.722	12.5	A'	0.9691
1484	6.739	11.4	A'	0.9691
1461	6.846	0.625	A'	0.9691
1449	6.902	5.27	A'	0.9691
1442	6.935	2.45	A'	0.9691
1436	6.962	7.98	A'	0.9691
1429	6.996	5.42	A'	0.9691
1426	7.012	6.84	A'	0.9691
1400	7.144	0.702	A'	0.9691
1389	7.199	0.65	A'	0.9691
1369	7.307	2.78	A'	0.9691
1363	7.339	2.65	A'	0.9691
1358	7.365	0.0759	A'	0.9691
1357	7.371	1.83	A'	0.9691
1341	7.455	0.359	A'	0.9691
1337	7.477	1.7	A'	0.9691
1325	7.55	0.575	A'	0.9691
1305	7.663	0.376	A'	0.9691
1284	7.791	0.18	A'	0.9691
1276	7.834	1.23	A'	0.9691
1260	7.937	0.932	A'	0.9691
1256	7.96	1.34	A'	0.9691
1252	7.986	25.6	A'	0.9691
1233	8.108	0.08	A'	0.9691
1228	8.141	0.675	A'	0.9691
1222	8.183	2.14	A'	0.9691
1215	8.232	0.645	A'	0.9691
1212	8.249	9.14	A'	0.9691
1198	8.348	0.0696	A'	0.9691
1189	8.413	0.746	A'	0.9691
1177	8.493	1.69	A'	0.9691
1168	8.56	2.28	A'	0.9691
1159	8.626	2.42	A'	0.9691
1155	8.657	0.635	A'	0.9691
1153	8.677	3.11	A'	0.9691
1142	8.759	0.18	A'	0.9691
1133	8.826	3.42	A'	0.9691
1085	9.219	0.126	A'	0.9691
1078	9.279	0.0087	A'	0.9794
1052	9.504	0.806	A'	0.9794
1045	9.569	7.65	A'	0.9794
1041	9.609	0.217	A'	0.9794
998.9	10.01	0.407	A'	0.9794
965.7	10.35	0.0737	A"	0.9794
965.2	10.36	0.138	A"	0.9794
948.1	10.55	0.607	A"	0.9794
944.8	10.58	0.0051	A"	0.9794
935.4	10.69	0.0615	A"	0.9794
932.9	10.72	0.0264	A"	0.9794
923.8	10.83	0.391	A"	0.9794
921.5	10.85	3.73	A"	0.9794
918.2	10.89	3.25	A'	0.9794
911.3	10.97	1.62	A"	0.9794
889.3	11.24	3	A'	0.9794
874.2	11.44	2.14	A"	0.9794
869.6	11.5	0.202	A'	0.9794
863.8	11.58	5.42	A'	0.9794
860.5	11.62	7.52	A"	0.9794
859.9	11.63	30.1	A"	0.9794
858.1	11.65	16.7	A'	0.9794
856.8	11.67	27.7	A"	0.9794
823.6	12.14	7.11	A"	0.9794
822.3	12.16	4.45	A'	0.9794
819	12.21	29.2	A"	0.9794
814	12.29	17	A"	0.9794
806.3	12.4	1.3	A"	0.9794
799.1	12.51	0.791	A'	0.9794
793.7	12.6	20.5	A"	0.9794
781.9	12.79	0.057	A"	0.9794
771.1	12.97	1.7	A"	0.9794
751.1	13.31	73.8	A"	0.9794
750.3	13.33	5.49	A"	0.9794
742.6	13.47	1.48	A'	0.9794
736.4	13.58	1.38	A"	0.9794
727.6	13.74	3.78	A'	0.9794
723.7	13.82	1.08	A"	0.9794
695	14.39	5.55	A'	0.9794
692.9	14.43	0.527	A"	0.9794
690.5	14.48	31.3	A'	0.9794
668.4	14.96	5.05	A'	0.9794
653.3	15.31	0.0281	A"	0.9794
611.7	16.35	0.865	A"	0.9794
604.5	16.54	0.398	A'	0.9794
596	16.78	2.22	A"	0.9794
579.7	17.25	0.475	A'	0.9794
570	17.54	0.0056	A"	0.9794
565.1	17.7	0.75	A'	0.9794
540.4	18.51	2.29	A'	0.9794
536	18.66	1.6	A"	0.9794
526.3	19	1.38	A'	0.9794
522.8	19.13	0.908	A"	0.9794
516.9	19.35	0.146	A"	0.9794
516.5	19.36	3.03	A'	0.9794
503.6	19.86	10.9	A'	0.9794
484.5	20.64	0.59	A"	0.9794
483.2	20.7	0.0278	A'	0.9794
467.1	21.41	23.8	A'	0.9794
463.5	21.57	0.0617	A"	0.9794
439.1	22.78	0.774	A'	0.9794
425	23.53	7.81	A"	0.9794
421.3	23.74	1.07	A'	0.9794
402.5	24.85	0.483	A"	0.9794
380.6	26.27	0.136	A"	0.9794
371	26.95	0.139	A'	0.9794
357.6	27.97	0.0059	A"	0.9794
303.9	32.91	1.35	A'	0.9794
291.8	34.27	0.0479	A"	0.9794
275.5	36.3	0.296	A"	0.9794
246.9	40.5	0.374	A'	0.9794
246.3	40.6	2.75	A"	0.9794
211.9	47.18	3.04	A"	0.9794
191.3	52.26	0.0003	A"	0.9794
177	56.49	0.0175	A'	0.9794
155.8	64.19	0.0441	A"	0.9794
144.4	69.23	0.0086	A'	0.9794
131.5	76.06	0.0811	A"	0.9794
98.91	101.1	0.138	A"	0.9794
97.82	102.2	0.0009	A"	0.9794
64.47	155.1	0.107	A'	0.9794
53.46	187.1	0.0108	A"	0.9794
43.07	232.2	0.0015	A"	0.9794
26.77	373.6	0	A"	0.9794
17.74	563.6	0.0671	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