NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3124	3.201	11.1	A'	0.9597
3108	3.217	39.9	A'	0.9597
3104	3.222	15.7	A'	0.9597
3101	3.225	31.4	A'	0.9597
3091	3.235	8.77	A'	0.9597
3088	3.238	0.39	A'	0.9597
3084	3.243	12.4	A'	0.9597
3079	3.248	1.05	A'	0.9597
3075	3.252	41.9	A'	0.9597
3073	3.254	26.8	A'	0.9597
3071	3.256	48.9	A'	0.9597
3067	3.26	68.4	A'	0.9597
3067	3.261	15.4	A'	0.9597
3060	3.268	5.64	A'	0.9597
3058	3.27	1.29	A'	0.9597
3058	3.271	0.739	A'	0.9597
3051	3.278	3.68	A'	0.9597
3049	3.279	5.15	A'	0.9597
3048	3.281	3.06	A'	0.9597
3045	3.285	9.7	A'	0.9597
1630	6.136	2.99	A'	0.9691
1624	6.159	0.174	A'	0.9691
1618	6.181	0.435	A'	0.9691
1615	6.193	0.279	A'	0.9691
1612	6.203	0.945	A'	0.9691
1610	6.212	0.393	A'	0.9691
1596	6.265	0.28	A'	0.9691
1582	6.319	0.0346	A'	0.9691
1569	6.371	0.177	A'	0.9691
1562	6.402	0.286	A'	0.9691
1538	6.501	4.16	A'	0.9691
1516	6.595	17.9	A'	0.9691
1501	6.663	32.2	A'	0.9691
1496	6.684	7.81	A'	0.9691
1474	6.786	1.03	A'	0.9691
1459	6.856	0.0554	A'	0.9691
1452	6.886	2.66	A'	0.9691
1449	6.901	8.51	A'	0.9691
1438	6.955	29.9	A'	0.9691
1433	6.978	2.6	A'	0.9691
1427	7.009	16.7	A'	0.9691
1421	7.039	7.48	A'	0.9691
1392	7.183	6.75	A'	0.9691
1374	7.277	0.552	A'	0.9691
1349	7.412	0.577	A'	0.9691
1342	7.451	1.68	A'	0.9691
1333	7.504	3.1	A'	0.9691
1329	7.527	0.724	A'	0.9691
1324	7.55	0.175	A'	0.9691
1310	7.634	1.51	A'	0.9691
1296	7.716	0.356	A'	0.9691
1291	7.743	2.16	A'	0.9691
1280	7.813	0.29	A'	0.9691
1276	7.839	4.81	A'	0.9691
1265	7.905	2.65	A'	0.9691
1249	8.005	1.2	A'	0.9691
1237	8.085	0.188	A'	0.9691
1227	8.148	4.47	A'	0.9691
1220	8.199	1.67	A'	0.9691
1209	8.273	8.29	A'	0.9691
1203	8.313	1.51	A'	0.9691
1201	8.326	0.117	A'	0.9691
1175	8.514	0.77	A'	0.9691
1173	8.528	4.42	A'	0.9691
1166	8.578	0.134	A'	0.9691
1160	8.617	0.52	A'	0.9691
1149	8.703	0.727	A'	0.9691
1129	8.854	0.199	A'	0.9691
1124	8.9	0.301	A'	0.9691
1106	9.044	0.0727	A'	0.9691
1100	9.091	0.443	A'	0.9691
1074	9.315	2.28	A'	0.9794
1064	9.395	3.49	A'	0.9794
1052	9.503	4.41	A'	0.9794
1039	9.626	1.21	A'	0.9794
1001	9.988	0.633	A'	0.9794
997	10.03	0.651	A'	0.9794
968	10.33	1.7	A'	0.9794
965.2	10.36	0.0052	A"	0.9794
958.8	10.43	0.0035	A"	0.9794
956.1	10.46	0.0795	A"	0.9794
953	10.49	0.024	A"	0.9794
952.2	10.5	0.0045	A"	0.9794
924	10.82	4.59	A"	0.9794
920.4	10.87	2.26	A"	0.9794
914.8	10.93	1.4	A'	0.9794
907.7	11.02	0.317	A"	0.9794
890.8	11.23	30.9	A"	0.9794
868.8	11.51	2.28	A'	0.9794
866.3	11.54	8.67	A"	0.9794
862.9	11.59	0.0204	A"	0.9794
856.1	11.68	19.2	A"	0.9794
853.3	11.72	0.0059	A"	0.9794
844.8	11.84	18.1	A"	0.9794
835.3	11.97	5.24	A'	0.9794
819.7	12.2	0.208	A"	0.9794
809.2	12.36	17.4	A"	0.9794
792.2	12.62	10.5	A"	0.9794
785.2	12.74	0.416	A'	0.9794
781.9	12.79	0.106	A"	0.9794
773.1	12.94	2.94	A"	0.9794
770.9	12.97	1.71	A'	0.9794
761.3	13.14	0.516	A"	0.9794
754	13.26	60.1	A"	0.9794
750.4	13.33	1.06	A"	0.9794
743	13.46	28.6	A"	0.9794
739.4	13.53	2.35	A'	0.9794
725.5	13.78	0.496	A'	0.9794
712.7	14.03	16	A"	0.9794
703.8	14.21	6.95	A"	0.9794
702.7	14.23	1.69	A'	0.9794
682.6	14.65	1.12	A"	0.9794
675.4	14.81	0.616	A'	0.9794
652.1	15.33	2.89	A'	0.9794
629.7	15.88	1.31	A"	0.9794
620.9	16.1	2.68	A'	0.9794
607.5	16.46	2.93	A'	0.9794
604.5	16.54	1.37	A'	0.9794
570	17.54	0.0082	A"	0.9794
566.8	17.64	12.3	A'	0.9794
557.1	17.95	0.291	A'	0.9794
555.2	18.01	0.113	A"	0.9794
548.1	18.24	3.48	A"	0.9794
536.4	18.64	0.0209	A"	0.9794
531.2	18.83	0.569	A'	0.9794
514.2	19.45	0.0001	A"	0.9794
499.6	20.02	3.32	A'	0.9794
461.1	21.69	0.0067	A"	0.9794
455.9	21.94	0.347	A'	0.9794
445.9	22.43	1.46	A'	0.9794
432.7	23.11	8.56	A"	0.9794
425.7	23.49	0.3	A"	0.9794
411.9	24.28	0.0108	A"	0.9794
409.6	24.42	0.001	A"	0.9794
405.3	24.67	0.537	A'	0.9794
377.6	26.48	0.698	A'	0.9794
347.5	28.78	2.68	A'	0.9794
345.3	28.96	0.638	A"	0.9794
318.6	31.38	0.0874	A"	0.9794
297	33.67	0.0655	A'	0.9794
271.5	36.83	0.0434	A"	0.9794
260.3	38.42	0.0147	A'	0.9794
254.7	39.26	0.829	A"	0.9794
204.2	48.97	0.0251	A"	0.9794
198.8	50.29	0.245	A'	0.9794
187.1	53.43	0.93	A"	0.9794
142.8	70.04	0.118	A'	0.9794
135.1	73.99	0.002	A"	0.9794
128.3	77.95	0.0271	A"	0.9794
86.53	115.6	0.78	A"	0.9794
78.96	126.6	0.141	A"	0.9794
58.63	170.5	0.247	A"	0.9794
58.5	170.9	0.0363	A'	0.9794
43.62	229.2	0.0271	A"	0.9794
27.16	368.2	0.0307	A"	0.9794
12.25	816.4	0.0048	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