NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3103	3.223	0	A_G	0.9597
3102	3.223	56.05	B_U	0.9597
3085	3.241	10.79	B_U	0.9597
3085	3.241	0	A_G	0.9597
3076	3.251	0	A_G	0.9597
3075	3.252	74.4	B_U	0.9597
3061	3.267	41.5	B_U	0.9597
3060	3.268	0	A_G	0.9597
3055	3.274	0	A_G	0.9597
3054	3.275	18.03	B_U	0.9597
3049	3.279	1.531	B_U	0.9597
3049	3.279	0	A_G	0.9597
1625	6.155	0	A_G	0.9691
1623	6.16	1.824	B_U	0.9691
1613	6.198	0	A_G	0.9691
1603	6.236	7.097	B_U	0.9691
1571	6.367	0	A_G	0.9691
1528	6.543	0	A_G	0.9691
1525	6.557	7.464	B_U	0.9691
1490	6.712	6.505	B_U	0.9691
1455	6.875	0	A_G	0.9691
1434	6.971	5.947	B_U	0.9691
1432	6.981	0	A_G	0.9691
1425	7.018	6.98	B_U	0.9691
1365	7.324	0	A_G	0.9691
1360	7.351	0	A_G	0.9691
1357	7.369	1.695	B_U	0.9691
1326	7.544	0	A_G	0.9691
1290	7.751	0.2019	B_U	0.9691
1256	7.962	16.97	B_U	0.9691
1248	8.014	0	A_G	0.9691
1229	8.138	1.971	B_U	0.9691
1222	8.183	0	A_G	0.9691
1189	8.41	2.678	B_U	0.9691
1180	8.478	0	A_G	0.9691
1161	8.611	0	A_G	0.9691
1154	8.663	1.987	B_U	0.9691
1147	8.716	0.686	B_U	0.9691
1133	8.83	0	A_G	0.9691
1085	9.216	0.4442	B_U	0.9794
1048	9.538	0	A_G	0.9794
1045	9.565	7.199	B_U	0.9794
1019	9.812	0	A_G	0.9794
966.2	10.35	0.1599	A_U	0.9794
964.3	10.37	0	B_G	0.9794
946.6	10.56	0	B_G	0.9794
933.5	10.71	0.0664	A_U	0.9794
924.3	10.82	4.13	A_U	0.9794
916.8	10.91	0	B_G	0.9794
876.6	11.41	4.613	B_U	0.9794
874.8	11.43	0	A_G	0.9794
864.2	11.57	0	B_G	0.9794
857.1	11.67	6.722	A_U	0.9794
847.5	11.8	1.691	B_U	0.9794
823.6	12.14	0	B_G	0.9794
813.4	12.29	51.95	A_U	0.9794
776.1	12.89	0	B_G	0.9794
767.2	13.03	0	A_G	0.9794
762.4	13.12	77.67	A_U	0.9794
740.6	13.5	0	B_G	0.9794
728.7	13.72	0.071	A_U	0.9794
681.8	14.67	12.17	B_U	0.9794
677.8	14.75	0	A_G	0.9794
672.2	14.88	0	B_G	0.9794
575.7	17.37	4.699	A_U	0.9794
568	17.6	0	A_G	0.9794
565.6	17.68	1.429	B_U	0.9794
556.6	17.97	1.007	A_U	0.9794
533.5	18.75	1.843	B_U	0.9794
512.7	19.5	0	B_G	0.9794
477.9	20.93	0	A_G	0.9794
477.6	20.94	0	B_G	0.9794
476.1	21	8.9	B_U	0.9794
431.5	23.18	5.828	A_U	0.9794
383.1	26.1	0	B_G	0.9794
376	26.6	0	A_G	0.9794
290.3	34.45	0	A_G	0.9794
289.9	34.5	0.1439	A_U	0.9794
234.3	42.68	3.366	A_U	0.9794
185.4	53.94	0.4673	B_U	0.9794
175.4	57.01	0	B_G	0.9794
132.3	75.58	0	B_G	0.9794
76.22	131.2	0.1821	A_U	0.9794
47.96	208.5	0.1081	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