NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1923	5.199	0	A_G	0.9097
1922	5.202	1.444	B_U	0.9097
1608	6.22	0	A_G	0.9691
1597	6.263	38.49	B_U	0.9691
1554	6.435	27.76	B_U	0.9691
1552	6.441	0	A_G	0.9691
1515	6.601	0	A_G	0.9691
1454	6.876	20.03	B_U	0.9691
1388	7.206	0	A_G	0.9691
1387	7.211	14.97	B_U	0.9691
1360	7.351	0	A_G	0.9691
1314	7.609	0	A_G	0.9691
1310	7.635	76.77	B_U	0.9691
1282	7.799	0	A_G	0.9691
1257	7.955	16.28	B_U	0.9691
1156	8.652	4.878	B_U	0.9691
1145	8.733	13.1	B_U	0.9691
1141	8.766	0	A_G	0.9691
1111	9.003	0	A_G	0.9691
1091	9.167	0	A_G	0.9691
1090	9.177	13.24	B_U	0.9691
1026	9.744	14.02	B_U	0.9794
988.6	10.12	0	A_G	0.9794
964.3	10.37	0	A_G	0.9794
902.5	11.08	11.01	B_U	0.9794
766.8	13.04	2.097	B_U	0.9794
741.1	13.49	0	B_G	0.9794
715.6	13.97	3.445	A_U	0.9794
700	14.29	0	A_G	0.9794
654.7	15.27	0	B_G	0.9794
649.7	15.39	41.91	B_U	0.9794
627.5	15.94	3.942	A_U	0.9794
609.9	16.4	7.287	B_U	0.9794
578.3	17.29	0	A_G	0.9794
565.2	17.69	0	B_G	0.9794
547.6	18.26	0.0238	A_U	0.9794
540.9	18.49	4	B_U	0.9794
535.9	18.66	0	A_G	0.9794
520.8	19.2	0	A_G	0.9794
509.6	19.62	2.2	B_U	0.9794
476.4	20.99	0	B_G	0.9794
461.8	21.65	0	A_G	0.9794
432.9	23.1	24.41	B_U	0.9794
421.1	23.75	0.2105	A_U	0.9794
403.2	24.8	0	A_G	0.9794
390.9	25.58	60.47	B_U	0.9794
372.4	26.86	0	B_G	0.9794
365.1	27.39	6.677	A_U	0.9794
351.7	28.44	0	A_G	0.9794
340.6	29.36	0	B_G	0.9794
330.2	30.28	0	A_G	0.9794
317.2	31.53	3.421	A_U	0.9794
309.4	32.32	0	B_G	0.9794
285.8	35	3.016	A_U	0.9794
277.3	36.06	0.2515	B_U	0.9794
208.2	48.02	0.0056	A_U	0.9794
200.7	49.84	0	B_G	0.9794
167.4	59.73	0	B_G	0.9794
92.45	108.2	0.0166	A_U	0.9794
65.17	153.5	0.0652	A_U	0.9794

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