NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1844	5.422	0	A_G	0.9097
1843	5.425	6.8	B_U	0.9097
1657	6.037	0.722	B_U	0.9523
1643	6.085	0	A_G	0.9523
1525	6.559	0	A_G	0.9523
1500	6.668	0	A_G	0.9523
1499	6.672	43.13	B_U	0.9523
1494	6.695	39.58	B_U	0.9523
1484	6.74	0	A_G	0.9523
1460	6.851	0	A_G	0.9523
1456	6.867	72.3	B_U	0.9523
1432	6.984	4.217	B_U	0.9523
1420	7.04	0	A_G	0.9523
1414	7.074	61.33	B_U	0.9523
1386	7.217	0	A_G	0.9523
1372	7.29	0	A_G	0.9523
1344	7.439	59.45	B_U	0.9523
1297	7.708	0	A_G	0.9523
1289	7.757	137.3	B_U	0.9523
1279	7.821	0	A_G	0.9523
1261	7.933	46.52	B_U	0.9523
1240	8.065	0	A_G	0.9523
1238	8.076	15.69	B_U	0.9523
1208	8.28	6.268	B_U	0.9523
1195	8.365	49.79	B_U	0.9523
1194	8.377	0	A_G	0.9523
1169	8.553	0	A_G	0.9523
1125	8.885	1.694	B_U	0.9523
1115	8.97	0	A_G	0.9523
1083	9.237	0	A_G	0.9523
1071	9.339	8.685	B_U	0.9523
1044	9.579	0	A_G	0.9563
1002	9.983	2.471	B_U	0.9563
972.2	10.29	7.934	B_U	0.9563
952.4	10.5	0	A_G	0.9563
919.1	10.88	19.13	B_U	0.9563
862.9	11.59	0	A_G	0.9563
854	11.71	22.64	B_U	0.9563
839.1	11.92	0	A_G	0.9563
806.5	12.4	55.32	B_U	0.9563
774.7	12.91	0	B_G	0.9563
749.1	13.35	0.0476	A_U	0.9563
744.6	13.43	0	A_G	0.9563
730.8	13.68	0	B_G	0.9563
718.2	13.92	0.3926	A_U	0.9563
700.8	14.27	30.97	B_U	0.9563
670.9	14.91	0	A_G	0.9563
667.4	14.98	0	B_G	0.9563
665.6	15.02	2.252	A_U	0.9563
655.7	15.25	8.695	B_U	0.9563
643.1	15.55	0	A_G	0.9563
629.9	15.88	0	B_G	0.9563
622.9	16.05	0	A_G	0.9563
610.8	16.37	1.323	A_U	0.9563
602.5	16.6	8.79	B_U	0.9563
587.9	17.01	0	A_G	0.9563
578.8	17.28	11.78	B_U	0.9563
564.4	17.72	26.49	B_U	0.9563
556.9	17.96	0	B_G	0.9563
549.3	18.2	0.3133	A_U	0.9563
532.9	18.77	0	B_G	0.9563
524.7	19.06	0	A_G	0.9563
520.6	19.21	56.52	B_U	0.9563
511.1	19.57	6.106	B_U	0.9563
510.4	19.59	0	A_G	0.9563
489.8	20.42	0.4136	A_U	0.9563
477.8	20.93	0	B_G	0.9563
463.6	21.57	0	B_G	0.9563
457.9	21.84	0	A_G	0.9563
455.3	21.96	15.64	B_U	0.9563
454.4	22.01	0.1661	A_U	0.9563
440.4	22.71	0.5765	A_U	0.9563
411.8	24.28	0	A_G	0.9563
390.3	25.62	0.0766	A_U	0.9563
382.8	26.12	11.04	B_U	0.9563
368.1	27.16	0	B_G	0.9563
348.2	28.72	0	B_G	0.9563
301.5	33.17	0	A_G	0.9563
298.6	33.49	0	B_G	0.9563
279.6	35.76	0.0083	A_U	0.9563
258.3	38.71	0.1609	A_U	0.9563
227.6	43.94	0	A_G	0.9563
226.9	44.08	0	B_G	0.9563
217.4	46	0.0356	A_U	0.9563
156.4	63.93	0.3741	B_U	0.9563
155	64.51	0	B_G	0.9563
146.5	68.28	0.0007	A_U	0.9563
73.87	135.4	0.1274	A_U	0.9563
53.66	186.4	0	B_G	0.9563
8.062	1240	0.0075	A_U	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:

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