NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3070	3.257	0	A_G	0.9597
3070	3.258	88.4	B_U	0.9597
3055	3.273	0	A_G	0.9597
3055	3.273	96.8	A_U	0.9597
3048	3.281	0	B_G	0.9597
3048	3.281	26.7	A_U	0.9597
3043	3.287	9.95	B_U	0.9597
3043	3.287	0	A_G	0.9597
3038	3.291	0	B_G	0.9597
3038	3.291	8.36	B_U	0.9597
2767	3.614	47.9	B_U	0.9597
2750	3.636	0	A_G	0.9597
1610	6.21	7.56	B_U	0.9691
1570	6.371	0	A_G	0.9691
1553	6.44	6.31	A_U	0.9691
1547	6.464	0	B_G	0.9691
1510	6.622	0	A_G	0.9691
1504	6.65	0	B_G	0.9691
1472	6.793	1.67	B_U	0.9691
1452	6.885	7.41	A_U	0.9691
1426	7.013	0	B_G	0.9691
1359	7.358	16.6	A_U	0.9691
1357	7.37	0	A_G	0.9691
1356	7.374	0	B_G	0.9691
1355	7.38	31.4	B_U	0.9691
1331	7.516	0	A_G	0.9691
1271	7.867	0	A_G	0.9691
1271	7.868	2.33	A_U	0.9691
1268	7.885	0	B_G	0.9691
1257	7.957	0.327	A_U	0.9691
1255	7.968	3.12	B_U	0.9691
1222	8.184	0	B_G	0.9691
1202	8.318	2.39	A_U	0.9691
1151	8.686	24.7	B_U	0.9691
1150	8.695	0	B_G	0.9691
1125	8.892	0	A_G	0.9691
1112	8.993	0	A_G	0.9691
1107	9.032	1.96	A_U	0.9691
1071	9.335	0.307	B_U	0.9794
1056	9.473	0	A_G	0.9794
1041	9.602	0	B_G	0.9794
997.1	10.03	4.78	A_U	0.9794
959	10.43	0	A_G	0.9794
953.4	10.49	2.69	B_U	0.9794
934.2	10.7	11.3	B_U	0.9794
931.7	10.73	0.542	A_U	0.9794
929.8	10.76	0	A_G	0.9794
913	10.95	0	A_G	0.9794
905.7	11.04	0	B_G	0.9794
903.9	11.06	0.486	A_U	0.9794
861.9	11.6	0.0902	A_U	0.9794
851.9	11.74	100	B_U	0.9794
817.3	12.24	0	B_G	0.9794
781.7	12.79	0	A_G	0.9794
780	12.82	5.54	B_U	0.9794
767.6	13.03	0	A_G	0.9794
748.9	13.35	11.8	B_U	0.9794
728.6	13.72	0	B_G	0.9794
683	14.64	5.72	B_U	0.9794
641.8	15.58	15.7	B_U	0.9794
603.2	16.58	0.0947	A_U	0.9794
573.2	17.45	0	A_G	0.9794
555	18.02	0	A_G	0.9794
529.6	18.88	0	B_G	0.9794
513.2	19.49	0.006	A_U	0.9794
496	20.16	0	B_G	0.9794
477.5	20.94	0.823	B_U	0.9794
448.9	22.28	0	A_G	0.9794
442.4	22.6	2.04	B_U	0.9794
392.9	25.45	0	B_G	0.9794
387.9	25.78	0.26	A_U	0.9794
384.4	26.01	0	A_G	0.9794
349.5	28.61	6.31	A_U	0.9794
242.2	41.29	0	B_G	0.9794
242.1	41.3	0	A_G	0.9794
203.7	49.08	3.22	B_U	0.9794
130.7	76.53	0.0001	A_U	0.9794
89.85	111.3	0.471	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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