NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3034	3.296	76.3	A	0.9597
3017	3.314	115	A	0.9597
3009	3.324	198	A	0.9597
3005	3.327	4.8	A	0.9597
2984	3.351	39	A	0.9597
2979	3.357	45.5	A	0.9597
2952	3.387	88.3	A	0.9597
2837	3.525	108	A	0.9597
2637	3.792	293	A	0.9597
1607	6.223	62	A	0.9691
1571	6.367	212	A	0.9691
1526	6.554	25.5	A	0.9691
1477	6.769	1.8	A	0.9691
1468	6.81	310	A	0.9691
1460	6.849	23.9	A	0.9691
1413	7.079	26.3	A	0.9691
1372	7.287	10.8	A	0.9691
1327	7.538	16.5	A	0.9691
1285	7.783	197	A	0.9691
1252	7.987	6.28	A	0.9691
1216	8.225	22.5	A	0.9691
1189	8.408	0.729	A	0.9691
1148	8.709	24.2	A	0.9691
1136	8.799	1.99	A	0.9691
1131	8.841	5.27	A	0.9691
1094	9.139	10.4	A	0.9691
1058	9.448	11.9	A	0.9794
1032	9.686	23.5	A	0.9794
982.3	10.18	45.7	A	0.9794
934.7	10.7	13.1	A	0.9794
907.8	11.02	1.14	A	0.9794
891.9	11.21	3.04	A	0.9794
889.2	11.25	8.61	A	0.9794
864.2	11.57	3.47	A	0.9794
795.6	12.57	17.4	A	0.9794
771.9	12.95	2.61	A	0.9794
729.8	13.7	1.83	A	0.9794
711.6	14.05	7.52	A	0.9794
666.3	15.01	35.8	A	0.9794
638.4	15.67	28.2	A	0.9794
601.1	16.64	1	A	0.9794
568.3	17.6	9.83	A	0.9794
521.9	19.16	1.21	A	0.9794
503.8	19.85	1.4	A	0.9794
466.2	21.45	1.89	A	0.9794
457.3	21.87	20.2	A	0.9794
403.8	24.77	14.1	A	0.9794
353.7	28.27	0.696	A	0.9794
250.7	39.89	0.687	A	0.9794
170.7	58.59	2.1	A	0.9794
98.28	101.7	0.109	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