NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3107	3.218	30.3	A	0.9597
3094	3.232	27.4	A	0.9597
3092	3.234	8.83	A	0.9597
3084	3.242	8.13	A	0.9597
3084	3.243	16	A	0.9597
3065	3.263	25	A	0.9597
2914	3.432	44.2	A	0.9597
2835	3.528	186	A	0.9597
2832	3.531	90.7	A	0.9597
2744	3.644	188	A	0.9597
1593	6.277	18.7	A	0.9691
1535	6.513	152	A	0.9691
1500	6.667	179	A	0.9691
1472	6.793	186	A	0.9691
1451	6.891	60.9	A	0.9691
1409	7.099	2.92	A	0.9691
1374	7.276	15.6	A	0.9691
1363	7.339	58.5	A	0.9691
1343	7.447	135	A	0.9691
1332	7.505	66.5	A	0.9691
1268	7.885	14	A	0.9691
1252	7.986	231	A	0.9691
1220	8.196	5.63	A	0.9691
1186	8.432	0.437	A	0.9691
1169	8.553	3.66	A	0.9691
1164	8.594	70.2	A	0.9691
1138	8.784	37.8	A	0.9691
1124	8.9	1.2	A	0.9691
1088	9.189	168	A	0.9691
1032	9.688	6.76	A	0.9794
1030	9.708	2.38	A	0.9794
1011	9.889	13.2	A	0.9794
995.4	10.05	0.708	A	0.9794
977.6	10.23	100	A	0.9794
918.9	10.88	2.82	A	0.9794
904.9	11.05	23.2	A	0.9794
891.5	11.22	14.3	A	0.9794
890.2	11.23	8.57	A	0.9794
834.4	11.98	13.4	A	0.9794
765.7	13.06	33.4	A	0.9794
753.8	13.27	7.85	A	0.9794
681.3	14.68	23.1	A	0.9794
655	15.27	17.9	A	0.9794
581.1	17.21	11	A	0.9794
546	18.31	16.9	A	0.9794
481.2	20.78	6.11	A	0.9794
452.5	22.1	10.8	A	0.9794
408	24.51	12.9	A	0.9794
349.4	28.62	0.249	A	0.9794
348	28.74	3.54	A	0.9794
261.9	38.19	6.41	A	0.9794
179.6	55.68	3.82	A	0.9794
113.5	88.11	1.19	A	0.9794
51.3	194.9	3.04	A	0.9794

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