NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3094	3.232	0	A_G	0.9597
3094	3.232	1.104	B_U	0.9597
3085	3.242	4.036	A_U	0.9597
3084	3.242	0	A_G	0.9597
3082	3.245	0	B_G	0.9597
3081	3.245	1.522	A_U	0.9597
3076	3.251	0	A_G	0.9597
3076	3.251	0.2407	B_U	0.9597
3071	3.256	0	B_G	0.9597
3071	3.256	0.5401	B_U	0.9597
2794	3.579	0.2674	B_U	0.9597
2779	3.599	0	A_G	0.9597
1575	6.349	113.2	B_U	0.9691
1574	6.354	0	A_G	0.9691
1545	6.472	8.89	A_U	0.9691
1533	6.525	0	A_G	0.9691
1510	6.621	0	B_G	0.9691
1469	6.806	11.08	A_U	0.9691
1445	6.919	0	B_G	0.9691
1440	6.942	1.872	B_U	0.9691
1383	7.229	0	B_G	0.9691
1362	7.343	65.08	B_U	0.9691
1358	7.362	0	A_G	0.9691
1350	7.409	7.858	A_U	0.9691
1313	7.615	135	A_U	0.9691
1274	7.847	0	A_G	0.9691
1268	7.885	0	B_G	0.9691
1261	7.933	0	A_G	0.9691
1242	8.048	0.2353	B_U	0.9691
1233	8.113	5.381	A_U	0.9691
1209	8.273	0	B_G	0.9691
1203	8.31	5.295	A_U	0.9691
1196	8.36	0	B_G	0.9691
1136	8.805	20.31	B_U	0.9691
1136	8.806	0	A_G	0.9691
1122	8.909	4.606	A_U	0.9691
1113	8.988	0	A_G	0.9691
1112	8.993	66.88	A_U	0.9691
1081	9.254	0	B_G	0.9691
1063	9.404	7.852	B_U	0.9794
1046	9.561	0	A_G	0.9794
1037	9.64	0	B_G	0.9794
995.7	10.04	0	A_G	0.9794
990.6	10.1	4.411	B_U	0.9794
978.9	10.22	0.855	A_U	0.9794
974.5	10.26	0	A_G	0.9794
934.9	10.7	7.612	B_U	0.9794
923.9	10.82	0	B_G	0.9794
909.7	10.99	0.1019	A_U	0.9794
901.1	11.1	7.194	A_U	0.9794
888.9	11.25	0	A_G	0.9794
871.2	11.48	117.3	B_U	0.9794
819	12.21	0	B_G	0.9794
806.4	12.4	0	A_G	0.9794
774.4	12.91	8.042	B_U	0.9794
764.9	13.07	8.597	B_U	0.9794
762.1	13.12	0	A_G	0.9794
725	13.79	0	B_G	0.9794
676.1	14.79	1.414	B_U	0.9794
658.4	15.19	13.54	B_U	0.9794
617.2	16.2	0.0357	A_U	0.9794
567.9	17.61	0	A_G	0.9794
522.1	19.15	0	B_G	0.9794
515.9	19.38	2.642	A_U	0.9794
499.5	20.02	0	A_G	0.9794
490.1	20.41	0	B_G	0.9794
471	21.23	0.2648	B_U	0.9794
447.1	22.37	0	A_G	0.9794
431.1	23.19	3.882	B_U	0.9794
385.9	25.91	0	B_G	0.9794
379.9	26.32	0	A_G	0.9794
369.8	27.04	2.243	A_U	0.9794
345.6	28.94	1.705	A_U	0.9794
219.4	45.59	0	A_G	0.9794
216.9	46.1	0	B_G	0.9794
212.2	47.12	6.533	B_U	0.9794
130.2	76.78	0.0918	A_U	0.9794
83.52	119.7	0.8871	B_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