NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1698	5.889	6.654	A₁	0.9523
1698	5.889	0.5682	B₂	0.9523
1628	6.142	1.219	A₁	0.9523
1554	6.435	0.6314	B₂	0.9523
1548	6.46	3.317	A₁	0.9523
1512	6.613	38.69	B₂	0.9523
1508	6.631	19.55	A₁	0.9523
1486	6.73	29.43	B₂	0.9523
1442	6.937	0.0841	A₁	0.9523
1425	7.016	13.57	B₂	0.9523
1423	7.025	14.63	A₁	0.9523
1396	7.162	67.27	B₂	0.9523
1388	7.204	0.0037	A₁	0.9523
1367	7.317	7.686	A₁	0.9523
1363	7.337	13.5	B₂	0.9523
1326	7.539	0.1783	B₂	0.9523
1319	7.584	5.345	A₁	0.9523
1301	7.687	3.567	A₁	0.9523
1298	7.707	6.689	B₂	0.9523
1250	7.998	31.73	B₂	0.9523
1224	8.173	12.14	A₁	0.9523
1214	8.237	29.52	B₂	0.9523
1191	8.393	10.54	A₁	0.9523
1141	8.764	9.424	B₂	0.9523
1101	9.085	45.64	B₂	0.9523
1090	9.17	5.32	A₁	0.9523
1048	9.543	10.82	A₁	0.9563
1031	9.702	7.371	B₂	0.9563
995.6	10.04	7.349	A₁	0.9563
972.1	10.29	5.55	B₂	0.9563
916.6	10.91	3.466	A₁	0.9563
863.4	11.58	0.0369	A₁	0.9563
831.9	12.02	0.8813	B₂	0.9563
802.7	12.46	2.79	A₁	0.9563
799.2	12.51	0.4799	B₂	0.9563
764.3	13.08	0.5344	B₁	0.9563
739.3	13.53	0	A₂	0.9563
705.2	14.18	0.054	B₁	0.9563
704.9	14.19	0.3349	B₂	0.9563
668.2	14.97	0	A₂	0.9563
662.7	15.09	2.632	A₁	0.9563
653.5	15.3	0.0563	B₁	0.9563
640.9	15.6	1.548	B₂	0.9563
637	15.7	36.95	A₁	0.9563
624.2	16.02	0	A₂	0.9563
614.2	16.28	12.99	A₁	0.9563
594.2	16.83	0.2012	B₁	0.9563
591.1	16.92	12.91	B₂	0.9563
582.1	17.18	1.57	A₁	0.9563
563.9	17.73	1.583	A₁	0.9563
552.1	18.11	0	A₂	0.9563
546.5	18.3	11.76	B₂	0.9563
512.6	19.51	0.194	B₁	0.9563
510.1	19.6	48.03	B₂	0.9563
498.4	20.06	0.1108	B₁	0.9563
492.5	20.3	0	A₂	0.9563
474.8	21.06	48.66	A₁	0.9563
469.7	21.29	0.0007	B₁	0.9563
463.5	21.57	0.0539	B₂	0.9563
456.9	21.88	4.799	B₂	0.9563
449.8	22.23	46.41	A₁	0.9563
401.6	24.9	0	A₂	0.9563
394.3	25.36	0.0004	B₁	0.9563
387.8	25.78	4.278	A₁	0.9563
381.5	26.21	0.313	B₂	0.9563
366.6	27.28	0	A₂	0.9563
329.5	30.35	0	A₂	0.9563
328.3	30.46	0.0117	B₁	0.9563
328	30.48	0.0089	B₂	0.9563
303.1	32.99	0.0569	B₁	0.9563
279.8	35.74	0.1573	A₁	0.9563
279.7	35.75	0	A₂	0.9563
206.3	48.46	0.1022	B₁	0.9563
197.6	50.6	0.4877	B₂	0.9563
182.9	54.67	0	A₂	0.9563
160.9	62.16	0.0644	B₁	0.9563
134.6	74.27	0.1092	A₁	0.9563
118.7	84.28	0	A₂	0.9563
88.75	112.7	0.0107	B₁	0.9563
77.07	129.8	0	A₂	0.9563
30.1	332.2	0.0499	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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