NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3110	3.215	11.47	B_U	0.9595
3110	3.215	0	A_G	0.9595
3092	3.234	0	A_G	0.9595
3092	3.234	78.86	B_U	0.9595
3062	3.266	0	A_G	0.9595
3062	3.266	48.83	B_U	0.9595
3057	3.271	0	A_G	0.9595
3056	3.272	11.62	B_U	0.9595
3054	3.274	0	A_G	0.9595
3054	3.274	49.58	B_U	0.9595
1597	6.26	0	A_G	0.9523
1573	6.359	33.03	B_U	0.9523
1571	6.364	0	A_G	0.9523
1566	6.385	25.65	B_U	0.9523
1523	6.566	0	A_G	0.9523
1490	6.71	0	A_G	0.9523
1471	6.799	16.24	B_U	0.9523
1467	6.818	20.11	B_U	0.9523
1424	7.023	0	A_G	0.9523
1413	7.077	5.599	B_U	0.9523
1408	7.105	0	A_G	0.9523
1376	7.266	0	A_G	0.9523
1366	7.319	68.54	B_U	0.9523
1341	7.455	0	A_G	0.9523
1325	7.544	2.651	B_U	0.9523
1297	7.709	4.365	B_U	0.9523
1284	7.788	0	A_G	0.9523
1229	8.139	0	A_G	0.9523
1228	8.143	2.712	B_U	0.9523
1208	8.281	12.72	B_U	0.9523
1206	8.292	0	A_G	0.9523
1177	8.496	6.32	B_U	0.9523
1145	8.733	0	A_G	0.9523
1141	8.767	0.8181	B_U	0.9523
1126	8.88	0	A_G	0.9523
1060	9.43	10.23	B_U	0.9523
1045	9.573	0	A_G	0.9563
1036	9.656	4.967	B_U	0.9563
1031	9.695	0	A_G	0.9563
1001	9.991	0.0801	A_U	0.9563
1001	9.992	0	B_G	0.9563
988.1	10.12	0	B_G	0.9563
986.7	10.13	1.832	A_U	0.9563
943.3	10.6	3.275	A_U	0.9563
942.4	10.61	0	B_G	0.9563
903.1	11.07	2.7	B_U	0.9563
881.2	11.35	0	A_G	0.9563
868.4	11.52	0	B_G	0.9563
864	11.57	45.73	A_U	0.9563
851.9	11.74	17.07	B_U	0.9563
848	11.79	0	B_G	0.9563
793.2	12.61	93.53	A_U	0.9563
783	12.77	5.97	A_U	0.9563
778.5	12.85	0	A_G	0.9563
770	12.99	0	B_G	0.9563
697.2	14.34	0	B_G	0.9563
674.3	14.83	12.34	B_U	0.9563
671	14.9	0	A_G	0.9563
608.6	16.43	0.011	A_U	0.9563
585.4	17.08	0.7721	B_U	0.9563
573.5	17.44	0	A_G	0.9563
572.4	17.47	1.464	A_U	0.9563
539.1	18.55	5.917	B_U	0.9563
520.1	19.23	0	B_G	0.9563
496.6	20.14	8.667	B_U	0.9563
485.1	20.62	0	B_G	0.9563
481.3	20.78	0	A_G	0.9563
438.2	22.82	0.0027	A_U	0.9563
405.3	24.68	0	B_G	0.9563
384.8	25.99	0	A_G	0.9563
290	34.48	3.166	A_U	0.9563
284.5	35.15	0	A_G	0.9563
245.4	40.74	5.4	A_U	0.9563
190.2	52.57	0	B_G	0.9563
171.9	58.17	5.675	B_U	0.9563
152.6	65.51	0	B_G	0.9563
93.7	106.7	4.922	A_U	0.9563
60.22	166.1	0.9153	A_U	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G scfcyc=256 freq
# guess=check geom=check

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