NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1820	5.496	10.45	B_U	0.9097
1818	5.499	0	A_G	0.9097
1792	5.582	0	A_G	0.9097
1770	5.649	22.13	B_U	0.9097
1555	6.431	0	A_G	0.9691
1549	6.456	5.569	B_U	0.9691
1544	6.476	0	A_G	0.9691
1542	6.486	3.752	B_U	0.9691
1504	6.649	0	A_G	0.9691
1487	6.725	29.85	B_U	0.9691
1467	6.818	0	A_G	0.9691
1460	6.85	21.44	B_U	0.9691
1447	6.909	0	A_G	0.9691
1443	6.93	22.85	B_U	0.9691
1440	6.945	0	A_G	0.9691
1411	7.089	16.96	B_U	0.9691
1364	7.334	12.72	B_U	0.9691
1354	7.385	0	A_G	0.9691
1324	7.55	0	A_G	0.9691
1309	7.637	104.6	B_U	0.9691
1298	7.702	0	A_G	0.9691
1286	7.778	11.37	B_U	0.9691
1279	7.817	0	A_G	0.9691
1260	7.937	0	A_G	0.9691
1245	8.033	2.276	B_U	0.9691
1218	8.212	107.4	B_U	0.9691
1216	8.224	0	A_G	0.9691
1171	8.542	0	A_G	0.9691
1161	8.614	12.92	B_U	0.9691
1156	8.653	0	A_G	0.9691
1131	8.843	36.1	B_U	0.9691
1051	9.517	16.41	B_U	0.9794
1047	9.554	0	A_G	0.9794
1026	9.745	2.441	B_U	0.9794
956.5	10.45	0	A_G	0.9794
881	11.35	4.394	B_U	0.9794
843.1	11.86	0	A_G	0.9794
811.9	12.32	22.42	B_U	0.9794
804.8	12.42	0	A_G	0.9794
799.6	12.51	113.5	B_U	0.9794
771.5	12.96	0	A_G	0.9794
761.8	13.13	0	B_G	0.9794
750.5	13.32	0.542	A_U	0.9794
730.6	13.69	0	B_G	0.9794
721.5	13.86	0.639	A_U	0.9794
718.6	13.92	0	A_G	0.9794
696	14.37	6.035	B_U	0.9794
677.7	14.76	0.0539	A_U	0.9794
675.2	14.81	0	B_G	0.9794
653.1	15.31	6.087	B_U	0.9794
647.1	15.45	0	B_G	0.9794
594.2	16.83	0	A_G	0.9794
583.8	17.13	1.015	A_U	0.9794
581.3	17.2	28.39	B_U	0.9794
571.3	17.51	32.54	B_U	0.9794
567.8	17.61	0	A_G	0.9794
543.8	18.39	0	B_G	0.9794
505.1	19.8	0	A_G	0.9794
499.4	20.02	0.5685	A_U	0.9794
491.7	20.34	0.8747	B_U	0.9794
473.5	21.12	0	A_G	0.9794
469.4	21.3	59.64	B_U	0.9794
466.9	21.42	0	B_G	0.9794
450.6	22.19	0	A_G	0.9794
448.8	22.28	0.0135	A_U	0.9794
440.3	22.71	253.4	B_U	0.9794
439.6	22.75	0.0001	A_U	0.9794
438.5	22.81	0	A_G	0.9794
424.8	23.54	0	B_G	0.9794
423.9	23.59	16.42	B_U	0.9794
414.4	24.13	0	B_G	0.9794
408.3	24.49	0.5788	A_U	0.9794
397.1	25.18	3.325	A_U	0.9794
380	26.32	8.297	B_U	0.9794
368	27.17	0	B_G	0.9794
362.3	27.6	0	A_G	0.9794
351.9	28.42	0	B_G	0.9794
336.5	29.72	0.1957	A_U	0.9794
315.3	31.71	0	B_G	0.9794
292.5	34.18	0	A_G	0.9794
262.2	38.14	0	A_G	0.9794
254.2	39.34	0.018	A_U	0.9794
239.8	41.69	0	B_G	0.9794
192.2	52.04	0.1865	A_U	0.9794
167.8	59.58	0.1715	B_U	0.9794
157.1	63.65	0	B_G	0.9794
143.5	69.67	0.0227	A_U	0.9794
85.74	116.6	0	B_G	0.9794
83.99	119.1	0.0509	A_U	0.9794
25.21	396.7	0.0011	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