NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3079	3.248	0	A_G	0.9595
3079	3.248	124.4	B_U	0.9595
3069	3.258	0	A_G	0.9595
3069	3.259	100.6	B_U	0.9595
3060	3.268	0	A_G	0.9595
3060	3.268	32.12	B_U	0.9595
3052	3.277	2.058	B_U	0.9595
3052	3.277	0	A_G	0.9595
3049	3.28	0	A_G	0.9595
3049	3.28	17.02	B_U	0.9595
3047	3.282	4.047	B_U	0.9595
3046	3.282	0	A_G	0.9595
1606	6.227	9.95	B_U	0.9523
1603	6.239	0	A_G	0.9523
1573	6.356	8.691	B_U	0.9523
1570	6.369	0	A_G	0.9523
1564	6.392	0	A_G	0.9523
1546	6.467	0	A_G	0.9523
1536	6.509	10.15	B_U	0.9523
1474	6.782	4.274	B_U	0.9523
1460	6.85	3.762	B_U	0.9523
1459	6.854	0	A_G	0.9523
1430	6.993	0	A_G	0.9523
1427	7.008	10.37	B_U	0.9523
1408	7.104	0	A_G	0.9523
1403	7.13	0	A_G	0.9523
1402	7.131	1.733	B_U	0.9523
1375	7.274	2.28	B_U	0.9523
1357	7.371	0	A_G	0.9523
1346	7.427	0	A_G	0.9523
1324	7.554	1.369	B_U	0.9523
1317	7.593	6.228	B_U	0.9523
1291	7.748	0	A_G	0.9523
1269	7.878	3.542	B_U	0.9523
1260	7.935	0	A_G	0.9523
1242	8.05	4.573	B_U	0.9523
1222	8.184	0	A_G	0.9523
1190	8.402	0	A_G	0.9523
1182	8.458	7.983	B_U	0.9523
1174	8.515	0	A_G	0.9523
1167	8.572	3.462	B_U	0.9523
1152	8.683	0	A_G	0.9523
1140	8.769	3.158	B_U	0.9523
1084	9.222	0	A_G	0.9523
1071	9.339	5.109	B_U	0.9523
1059	9.445	1.091	B_U	0.9523
1041	9.603	0	A_G	0.9563
988.2	10.12	0	A_G	0.9563
980	10.2	0	B_G	0.9563
977.5	10.23	1.378	A_U	0.9563
970.6	10.3	1.963	A_U	0.9563
968.9	10.32	0	B_G	0.9563
949.7	10.53	0.6515	B_U	0.9563
909.3	11	0	B_G	0.9563
899.6	11.12	7.763	A_U	0.9563
893.1	11.2	1.721	B_U	0.9563
885.9	11.29	94.97	A_U	0.9563
872.6	11.46	0	B_G	0.9563
826.3	12.1	0	B_G	0.9563
818	12.22	0	A_G	0.9563
806.8	12.39	34.73	A_U	0.9563
795.9	12.56	0	B_G	0.9563
788.7	12.68	3.925	A_U	0.9563
760	13.16	1.275	B_U	0.9563
752.8	13.28	41.76	A_U	0.9563
752.2	13.29	0	A_G	0.9563
752	13.3	0	B_G	0.9563
733.9	13.63	1.853	B_U	0.9563
688.6	14.52	0	B_G	0.9563
685.9	14.58	10.65	A_U	0.9563
650.9	15.36	0	A_G	0.9563
636.3	15.72	0	B_G	0.9563
601.2	16.63	1.746	B_U	0.9563
562.8	17.77	1.553	A_U	0.9563
554.4	18.04	1.522	B_U	0.9563
547.3	18.27	0	A_G	0.9563
542.1	18.45	3.91	A_U	0.9563
519.8	19.24	0	A_G	0.9563
517	19.34	0	B_G	0.9563
501	19.96	0	B_G	0.9563
496.7	20.13	1.674	B_U	0.9563
482.9	20.71	2.066	A_U	0.9563
466.2	21.45	4.251	B_U	0.9563
447.1	22.36	0	A_G	0.9563
388.9	25.71	0	B_G	0.9563
381.9	26.18	0	A_G	0.9563
338.7	29.53	0	A_G	0.9563
310.1	32.25	0.3186	A_U	0.9563
286	34.97	0.0794	A_U	0.9563
280.7	35.62	0	B_G	0.9563
262	38.16	2.074	B_U	0.9563
197.6	50.61	0	B_G	0.9563
183.3	54.56	5.502	A_U	0.9563
159.4	62.74	0	B_G	0.9563
95.48	104.7	0.4518	A_U	0.9563
64.92	154	0.3984	A_U	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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