NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3082	3.245	3.812	A₁	0.9597
3082	3.245	46.18	E₁	0.9597
3082	3.245	46.18	E₁	0.9597
3081	3.245	0	E₂	0.9597
3081	3.245	0	E₂	0.9597
3068	3.26	0	E₂	0.9597
3068	3.26	0	E₂	0.9597
3067	3.26	3.315	E₁	0.9597
3067	3.26	3.313	E₁	0.9597
3067	3.261	0	A₂	0.9597
3063	3.264	0.804	A₁	0.9597
3063	3.265	12.01	E₁	0.9597
3063	3.265	12.01	E₁	0.9597
3063	3.265	0	E₂	0.9597
3063	3.265	0	E₂	0.9597
1594	6.274	0	E₂	0.9691
1594	6.274	0	E₂	0.9691
1589	6.294	6.264	A₁	0.9691
1560	6.41	64.21	E₁	0.9691
1560	6.41	64.2	E₁	0.9691
1556	6.428	0	A₂	0.9691
1553	6.438	164.1	E₁	0.9691
1553	6.438	164.1	E₁	0.9691
1537	6.508	13.99	A₁	0.9691
1536	6.512	0	E₂	0.9691
1536	6.512	0	E₂	0.9691
1513	6.608	143.2	E₁	0.9691
1513	6.608	143.2	E₁	0.9691
1509	6.625	0	E₂	0.9691
1509	6.625	0	E₂	0.9691
1490	6.712	0	E₂	0.9691
1490	6.712	0	E₂	0.9691
1454	6.877	0	E₂	0.9691
1454	6.877	0	E₂	0.9691
1448	6.907	5.316	E₁	0.9691
1448	6.907	5.317	E₁	0.9691
1426	7.011	0	A₂	0.9691
1424	7.023	0.4103	E₁	0.9691
1424	7.023	0.4104	E₁	0.9691
1408	7.103	0	A₂	0.9691
1393	7.18	0.1806	A₁	0.9691
1384	7.224	0	E₂	0.9691
1384	7.224	0	E₂	0.9691
1370	7.297	0	A₂	0.9691
1363	7.338	65.08	E₁	0.9691
1363	7.338	65.07	E₁	0.9691
1355	7.379	0	E₂	0.9691
1355	7.379	0	E₂	0.9691
1349	7.413	6.081	A₁	0.9691
1342	7.451	11	E₁	0.9691
1342	7.451	11	E₁	0.9691
1328	7.528	25.88	E₁	0.9691
1328	7.528	25.88	E₁	0.9691
1325	7.546	0	E₂	0.9691
1325	7.546	0	E₂	0.9691
1292	7.742	3.848	E₁	0.9691
1292	7.742	3.848	E₁	0.9691
1281	7.808	0	E₂	0.9691
1281	7.808	0	E₂	0.9691
1239	8.073	1.34	A₁	0.9691
1230	8.129	0	E₂	0.9691
1230	8.129	0	E₂	0.9691
1226	8.16	175.8	E₁	0.9691
1226	8.16	175.8	E₁	0.9691
1203	8.313	2.47	A₁	0.9691
1193	8.383	0	A₂	0.9691
1183	8.45	0	E₂	0.9691
1183	8.45	0	E₂	0.9691
1170	8.548	16.84	E₁	0.9691
1170	8.548	16.84	E₁	0.9691
1161	8.611	0	E₂	0.9691
1161	8.611	0	E₂	0.9691
1152	8.683	20.86	E₁	0.9691
1152	8.683	20.86	E₁	0.9691
1129	8.856	0.9667	A₁	0.9691
1095	9.129	0	E₂	0.9691
1095	9.129	0	E₂	0.9691
1086	9.206	0	A₂	0.9794
1045	9.568	5.901	E₁	0.9794
1045	9.568	5.902	E₁	0.9794
1004	9.955	0.7157	E₁	0.9794
1004	9.955	0.7157	E₁	0.9794
972.6	10.28	0	E₂	0.9794
972.6	10.28	0	E₂	0.9794
967.9	10.33	0	E₂	0.9794
967.9	10.33	0	E₂	0.9794
965.3	10.36	5.993	E₁	0.9794
965.3	10.36	5.993	E₁	0.9794
963.8	10.38	0	A₂	0.9794
898.8	11.13	102.3	A₁	0.9794
892.5	11.2	40.02	E₁	0.9794
892.5	11.2	40.02	E₁	0.9794
880.4	11.36	0	E₂	0.9794
880.4	11.36	0	E₂	0.9794
880.1	11.36	0.031	A₁	0.9794
844.2	11.84	0	E₂	0.9794
844.2	11.84	0	E₂	0.9794
843.3	11.86	0	A₂	0.9794
821.8	12.17	0.0414	E₁	0.9794
821.8	12.17	0.0415	E₁	0.9794
819	12.21	0	E₂	0.9794
819	12.21	0	E₂	0.9794
797	12.55	0.6171	E₁	0.9794
797	12.55	0.6169	E₁	0.9794
789.9	12.66	0	E₂	0.9794
789.9	12.66	0	E₂	0.9794
785.6	12.73	31.86	A₁	0.9794
761	13.14	0	E₂	0.9794
761	13.14	0	E₂	0.9794
760.3	13.15	0.391	E₁	0.9794
760.3	13.15	0.391	E₁	0.9794
755.1	13.24	0	A₂	0.9794
736.5	13.58	0	A₂	0.9794
714	14.01	6.667	A₁	0.9794
713.8	14.01	0	E₂	0.9794
713.8	14.01	0	E₂	0.9794
687.1	14.55	0	E₂	0.9794
687.1	14.55	0	E₂	0.9794
676.7	14.78	1.173	E₁	0.9794
676.7	14.78	1.173	E₁	0.9794
656.7	15.23	1.395	E₁	0.9794
656.7	15.23	1.395	E₁	0.9794
621.3	16.1	0.8758	E₁	0.9794
621.3	16.1	0.8757	E₁	0.9794
619.8	16.13	0.5003	A₁	0.9794
609.1	16.42	0	E₂	0.9794
609.1	16.42	0	E₂	0.9794
605.6	16.51	3.745	E₁	0.9794
605.6	16.51	3.745	E₁	0.9794
583.9	17.13	0	E₂	0.9794
583.9	17.13	0	E₂	0.9794
567.3	17.63	0	A₂	0.9794
566.3	17.66	13.59	?A	0.9794
566.2	17.66	0.0258	?A	0.9794
566.2	17.66	0.0258	?A	0.9794
555.4	18.01	0	E₂	0.9794
555.4	18.01	0	E₂	0.9794
522.8	19.13	0	A₂	0.9794
522.6	19.13	0.2481	E₁	0.9794
522.6	19.13	0.2481	E₁	0.9794
479	20.88	0	A₂	0.9794
476.3	21	1.306	E₁	0.9794
476.3	21	1.306	E₁	0.9794
456.8	21.89	0	E₂	0.9794
456.8	21.89	0	E₂	0.9794
444.9	22.47	0	E₂	0.9794
444.9	22.47	0	E₂	0.9794
426	23.47	1.4	A₁	0.9794
407.9	24.52	0	E₂	0.9794
407.9	24.52	0	E₂	0.9794
399.9	25	1.981	E₁	0.9794
399.9	25	1.981	E₁	0.9794
364.9	27.4	0	E₂	0.9794
364.9	27.4	0	E₂	0.9794
362.4	27.59	0.165	E₁	0.9794
362.4	27.59	0.1649	E₁	0.9794
311	32.16	0	E₂	0.9794
311	32.16	0	E₂	0.9794
306.7	32.61	0	A₂	0.9794
304.7	32.82	1.011	A₁	0.9794
298.2	33.54	1.414	E₁	0.9794
298.2	33.54	1.414	E₁	0.9794
258.2	38.73	0.8525	A₁	0.9794
253	39.53	0	E₂	0.9794
253	39.53	0	E₂	0.9794
220.7	45.32	0.4621	E₁	0.9794
220.7	45.32	0.4621	E₁	0.9794
165.6	60.4	0.0125	E₁	0.9794
165.6	60.4	0.0125	E₁	0.9794
128.8	77.66	4.018	A₁	0.9794
127.9	78.17	0	E₂	0.9794
127.9	78.17	0	E₂	0.9794
62.77	159.3	0	E₂	0.9794
62.77	159.3	0	E₂	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS