NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3130	3.195	1.707	A₁	0.9597
3128	3.197	6.559	B₂	0.9597
3113	3.212	1.141	A₁	0.9597
3111	3.214	0.3383	B₂	0.9597
3107	3.218	0.2261	A₁	0.9597
3107	3.219	7.476	B₂	0.9597
3101	3.225	4.105	A₁	0.9597
3096	3.23	0.0018	B₂	0.9597
3096	3.23	1.678	A₁	0.9597
3086	3.24	0.9808	A₁	0.9597
3086	3.24	0.0242	B₂	0.9597
3077	3.25	1.637	A₁	0.9597
3074	3.253	0.0142	B₂	0.9597
1580	6.329	105.2	A₁	0.9691
1569	6.374	263.5	B₂	0.9691
1561	6.406	33.46	A₁	0.9691
1540	6.493	7.691	A₁	0.9691
1511	6.618	28.47	A₁	0.9691
1508	6.63	59.14	B₂	0.9691
1485	6.736	15.35	A₁	0.9691
1477	6.773	209.7	B₂	0.9691
1453	6.883	0.1979	B₂	0.9691
1440	6.947	87.63	B₂	0.9691
1431	6.988	37.9	B₂	0.9691
1426	7.012	1.117	A₁	0.9691
1413	7.08	8.112	A₁	0.9691
1381	7.243	9.61	A₁	0.9691
1378	7.259	370	B₂	0.9691
1360	7.355	0.0669	A₁	0.9691
1348	7.421	881.7	B₂	0.9691
1324	7.552	15.39	A₁	0.9691
1317	7.596	344.4	B₂	0.9691
1311	7.626	45.24	B₂	0.9691
1270	7.875	75.2	B₂	0.9691
1260	7.939	19.26	A₁	0.9691
1230	8.133	722.3	B₂	0.9691
1227	8.149	1.038	A₁	0.9691
1199	8.34	127.6	B₂	0.9691
1181	8.467	1.509	A₁	0.9691
1171	8.542	21.34	B₂	0.9691
1140	8.769	27.33	A₁	0.9691
1127	8.873	26.38	B₂	0.9691
1111	8.998	6.085	A₁	0.9691
1084	9.226	11.11	A₁	0.9794
1082	9.245	1568	B₂	0.9794
1058	9.452	422	B₂	0.9794
1049	9.533	0.5658	A₁	0.9794
1021	9.795	2797	B₂	0.9794
1016	9.847	0.4334	B₁	0.9794
1015	9.848	0	A₂	0.9794
993.9	10.06	0.1367	B₁	0.9794
984.5	10.16	9.171	A₁	0.9794
983.4	10.17	14.76	B₁	0.9794
976.2	10.24	0	A₂	0.9794
959.8	10.42	7.595	B₁	0.9794
929.2	10.76	0	A₂	0.9794
918.8	10.88	0	A₂	0.9794
882.6	11.33	3.968	A₁	0.9794
876.9	11.4	0.3131	B₁	0.9794
870.7	11.48	0	A₂	0.9794
849.2	11.78	162	B₂	0.9794
814.9	12.27	2.136	B₁	0.9794
787.2	12.7	234.1	B₂	0.9794
781.7	12.79	0.8435	A₁	0.9794
768.1	13.02	0	A₂	0.9794
756.6	13.22	131.7	B₁	0.9794
733.3	13.64	1.757	B₁	0.9794
732.1	13.66	0	A₂	0.9794
709.2	14.1	49.36	B₂	0.9794
695.9	14.37	1.554	B₁	0.9794
649.8	15.39	0.286	A₁	0.9794
614.9	16.26	1.03	A₁	0.9794
586	17.06	0	A₂	0.9794
579.9	17.24	0.0413	B₁	0.9794
555.5	18	408.3	B₂	0.9794
518.2	19.3	2.541	A₁	0.9794
497.6	20.1	69.23	B₂	0.9794
495	20.2	0	A₂	0.9794
478.8	20.88	0.9776	B₁	0.9794
459.7	21.75	792.9	B₂	0.9794
458.6	21.81	1.11	A₁	0.9794
439	22.78	17.81	B₁	0.9794
414.8	24.11	0	A₂	0.9794
411.2	24.32	0.5245	B₁	0.9794
350.9	28.5	0	A₂	0.9794
311.9	32.06	0.4759	A₁	0.9794
299.2	33.42	393.9	B₂	0.9794
255.3	39.16	0.3504	B₁	0.9794
255	39.21	1097	B₂	0.9794
226.3	44.18	6.426	B₁	0.9794
200	49.99	0	A₂	0.9794
184.2	54.28	0.0181	A₁	0.9794
118.6	84.28	0	A₂	0.9794
102.2	97.82	3.097	B₁	0.9794
78.64	127.2	0	A₂	0.9794
45.52	219.7	0.8016	B₁	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