NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1843	5.426	0	A_G	0.9097
1842	5.428	1.156	B_U	0.9097
1664	6.01	0.0138	B_U	0.9691
1652	6.055	0	A_G	0.9691
1538	6.504	0	A_G	0.9691
1528	6.544	0	A_G	0.9691
1523	6.565	30.27	B_U	0.9691
1517	6.591	54.51	B_U	0.9691
1510	6.624	0	A_G	0.9691
1474	6.784	0	A_G	0.9691
1473	6.789	76.16	B_U	0.9691
1452	6.887	9.905	B_U	0.9691
1446	6.915	0	A_G	0.9691
1438	6.953	75.69	B_U	0.9691
1406	7.113	0	A_G	0.9691
1395	7.166	0	A_G	0.9691
1370	7.302	54.6	B_U	0.9691
1319	7.581	0	A_G	0.9691
1311	7.629	133.9	B_U	0.9691
1302	7.68	0	A_G	0.9691
1281	7.805	46.63	B_U	0.9691
1266	7.898	0	A_G	0.9691
1263	7.915	19.96	B_U	0.9691
1233	8.108	7.724	B_U	0.9691
1213	8.246	52.82	B_U	0.9691
1211	8.255	0	A_G	0.9691
1189	8.408	0	A_G	0.9691
1148	8.712	1.078	B_U	0.9691
1135	8.813	0	A_G	0.9691
1098	9.106	0	A_G	0.9691
1085	9.217	5.562	B_U	0.9691
1065	9.386	0	A_G	0.9794
1021	9.794	0.8164	B_U	0.9794
990.2	10.1	10.51	B_U	0.9794
967.9	10.33	0	A_G	0.9794
922.8	10.84	27.27	B_U	0.9794
868.1	11.52	0	A_G	0.9794
866	11.55	25.62	B_U	0.9794
836.3	11.96	0	A_G	0.9794
808.7	12.37	41.2	B_U	0.9794
788.5	12.68	0	B_G	0.9794
759.8	13.16	0.0132	A_U	0.9794
749.9	13.33	0	A_G	0.9794
742.2	13.47	0	B_G	0.9794
733.4	13.64	0.6805	A_U	0.9794
680.7	14.69	0	B_G	0.9794
679.5	14.72	31.72	B_U	0.9794
669.8	14.93	0	A_G	0.9794
661.2	15.12	4.869	A_U	0.9794
636.3	15.72	2.214	B_U	0.9794
627.7	15.93	0	B_G	0.9794
623.2	16.05	0	A_G	0.9794
613	16.31	1.42	A_U	0.9794
609.1	16.42	11.14	B_U	0.9794
607.5	16.46	0	A_G	0.9794
574	17.42	0	A_G	0.9794
561.5	17.81	5.33	B_U	0.9794
552.6	18.1	15.17	B_U	0.9794
551.1	18.15	0	B_G	0.9794
531.3	18.82	0.3421	A_U	0.9794
526.6	18.99	0	A_G	0.9794
518.6	19.28	0	B_G	0.9794
514.7	19.43	14.51	B_U	0.9794
477.5	20.94	69.44	B_U	0.9794
462.9	21.61	0.0467	A_U	0.9794
462.6	21.62	0	A_G	0.9794
452.4	22.1	0	A_G	0.9794
440.8	22.69	61.76	B_U	0.9794
430.3	23.24	0	B_G	0.9794
421.6	23.72	0.766	A_U	0.9794
412.5	24.24	0	B_G	0.9794
407.9	24.51	0	A_G	0.9794
397	25.19	3.548	A_U	0.9794
392.5	25.48	0.0567	A_U	0.9794
380.2	26.3	16.16	B_U	0.9794
365.7	27.34	0	B_G	0.9794
347.1	28.81	0	B_G	0.9794
304.8	32.81	0	B_G	0.9794
302.9	33.02	0	A_G	0.9794
280.6	35.64	0.034	A_U	0.9794
260.6	38.38	0.3493	A_U	0.9794
229	43.66	0	A_G	0.9794
228.2	43.83	0	B_G	0.9794
219.4	45.59	0.0886	A_U	0.9794
159	62.91	0.4309	B_U	0.9794
155.3	64.4	0	B_G	0.9794
151.9	65.82	0.0498	A_U	0.9794
73.96	135.2	0.1336	A_U	0.9794
61.14	163.6	0	B_G	0.9794
15.92	628	0.0183	A_U	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