NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1934	5.171	0	A_G	0.9097
1934	5.172	0.572	A_U	0.9097
1719	5.817	12.36	A_U	0.9691
1719	5.817	0	A_G	0.9691
1608	6.217	0	A_G	0.9691
1607	6.224	42.19	A_U	0.9691
1576	6.347	0	A_G	0.9691
1541	6.49	34.58	A_U	0.9691
1509	6.626	0	A_G	0.9691
1491	6.709	23.19	A_U	0.9691
1428	7.002	0	A_G	0.9691
1411	7.089	37.96	A_U	0.9691
1407	7.107	0	A_G	0.9691
1402	7.133	19.55	A_U	0.9691
1381	7.241	0	A_G	0.9691
1360	7.352	17.76	A_U	0.9691
1337	7.479	26.32	A_U	0.9691
1336	7.484	0	A_G	0.9691
1325	7.545	0	A_G	0.9691
1249	8.004	0	A_G	0.9691
1233	8.112	76.97	A_U	0.9691
1201	8.327	0	A_G	0.9691
1198	8.344	1.089	A_U	0.9691
1156	8.647	19.25	A_U	0.9691
1153	8.67	0	A_G	0.9691
1093	9.152	0	A_G	0.9691
1079	9.27	8.005	A_U	0.9691
1069	9.353	8.473	A_U	0.9794
1045	9.568	0	A_G	0.9794
1016	9.841	0	A_G	0.9794
1015	9.849	40.64	A_U	0.9794
983.5	10.17	0	A_G	0.9794
913.8	10.94	7.4	A_U	0.9794
876.5	11.41	15.97	A_U	0.9794
791.7	12.63	0	A_G	0.9794
769.7	12.99	6.195	A_U	0.9794
727.2	13.75	3.165	A_U	0.9794
721.7	13.86	0	A_G	0.9794
718	13.93	0	A_G	0.9794
696.6	14.36	0	A_G	0.9794
659.7	15.16	0.4585	A_U	0.9794
653.6	15.3	16.46	A_U	0.9794
641.4	15.59	23.89	A_U	0.9794
627.8	15.93	0	A_G	0.9794
620.4	16.12	2.199	A_U	0.9794
612	16.34	0	A_G	0.9794
583.7	17.13	0	A_G	0.9794
581	17.21	0	A_G	0.9794
578.1	17.3	0.6841	A_U	0.9794
571.5	17.5	35.74	A_U	0.9794
552.2	18.11	0	A_G	0.9794
528.1	18.93	12.61	A_U	0.9794
507.3	19.71	0	A_G	0.9794
483.5	20.68	0	A_G	0.9794
473.7	21.11	0.2582	A_U	0.9794
464.4	21.53	0	A_G	0.9794
454.9	21.99	53.47	A_U	0.9794
453.6	22.05	0	A_G	0.9794
433.3	23.08	42.22	A_U	0.9794
420	23.81	0	A_G	0.9794
412.5	24.24	0.4141	A_U	0.9794
391.2	25.56	25.49	A_U	0.9794
382	26.17	0	A_G	0.9794
357.7	27.96	0	A_G	0.9794
356.8	28.02	0.1715	A_U	0.9794
342.5	29.2	3.627	A_U	0.9794
333	30.03	0.1193	A_U	0.9794
315.4	31.7	0	A_G	0.9794
300.2	33.31	0	A_G	0.9794
271.7	36.81	149.7	A_U	0.9794
271.6	36.82	0	A_G	0.9794
270.7	36.94	0	A_G	0.9794
237.1	42.18	0	A_G	0.9794
234.2	42.71	0.6683	A_U	0.9794
212.8	47	0.0993	A_U	0.9794
211.9	47.19	0	A_G	0.9794
176.1	56.78	0	A_G	0.9794
171	58.48	0.0418	A_U	0.9794
138.5	72.18	0.0801	A_U	0.9794
129.4	77.26	0.7064	A_U	0.9794
110.9	90.16	0	A_G	0.9794
85.75	116.6	0	A_G	0.9794
70.43	142	0.0548	A_U	0.9794
30.37	329.3	0.1016	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