NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3073	3.254	0	A_G	0.9595
3073	3.254	107.8	B_U	0.9595
3057	3.271	0	A_G	0.9595
3057	3.272	105.5	A_U	0.9595
3048	3.281	0	B_G	0.9595
3047	3.282	32.95	A_U	0.9595
3042	3.288	0	A_G	0.9595
3042	3.288	9.925	B_U	0.9595
3037	3.293	0	B_G	0.9595
3037	3.293	9.302	B_U	0.9595
2755	3.629	52.86	B_U	0.9595
2736	3.655	0	A_G	0.9595
1587	6.3	7.648	B_U	0.9523
1545	6.47	0	A_G	0.9523
1530	6.534	7.174	A_U	0.9523
1527	6.548	0	B_G	0.9523
1491	6.705	0	A_G	0.9523
1482	6.747	0	B_G	0.9523
1458	6.86	0.6811	B_U	0.9523
1443	6.928	5.745	A_U	0.9523
1417	7.058	0	B_G	0.9523
1345	7.436	18.13	A_U	0.9523
1345	7.437	32.17	B_U	0.9523
1342	7.453	0	A_G	0.9523
1339	7.467	0	B_G	0.9523
1312	7.621	0	A_G	0.9523
1277	7.833	0	B_G	0.9523
1270	7.877	0	A_G	0.9523
1268	7.887	1.9	A_U	0.9523
1264	7.914	3.771	B_U	0.9523
1258	7.946	0.0067	A_U	0.9523
1227	8.153	0	B_G	0.9523
1197	8.351	2.578	A_U	0.9523
1163	8.6	25.71	B_U	0.9523
1159	8.63	0	B_G	0.9523
1118	8.943	0	A_G	0.9523
1108	9.023	0	A_G	0.9523
1103	9.066	0.8562	A_U	0.9523
1061	9.428	0.2356	B_U	0.9563
1042	9.599	0	A_G	0.9563
1033	9.682	0	B_G	0.9563
999.3	10.01	4.817	A_U	0.9563
969.8	10.31	0	A_G	0.9563
966.5	10.35	3.948	B_U	0.9563
939.8	10.64	1.183	A_U	0.9563
938	10.66	0	A_G	0.9563
937.5	10.67	9.784	B_U	0.9563
916.9	10.91	0	A_G	0.9563
910.5	10.98	0	B_G	0.9563
891.7	11.21	0.5734	A_U	0.9563
863.5	11.58	0.0787	A_U	0.9563
850.1	11.76	124	B_U	0.9563
813.6	12.29	0	B_G	0.9563
779.7	12.83	0	A_G	0.9563
772.2	12.95	6.491	B_U	0.9563
765.8	13.06	0	A_G	0.9563
744.1	13.44	15.02	B_U	0.9563
729.1	13.72	0	B_G	0.9563
683.4	14.63	5.501	B_U	0.9563
642.2	15.57	20.35	B_U	0.9563
599.2	16.69	0.1256	A_U	0.9563
569	17.58	0	A_G	0.9563
553.5	18.07	0	A_G	0.9563
526.4	19	0	B_G	0.9563
517	19.34	0.0141	A_U	0.9563
499.1	20.03	0	B_G	0.9563
479.4	20.86	0.9917	B_U	0.9563
447	22.37	0	A_G	0.9563
443.1	22.57	2.544	B_U	0.9563
391.8	25.53	0	B_G	0.9563
384.6	26	0.1926	A_U	0.9563
384.6	26	0	A_G	0.9563
351	28.49	6.352	A_U	0.9563
239.9	41.69	0	A_G	0.9563
238.2	41.98	0	B_G	0.9563
202.2	49.46	3.971	B_U	0.9563
130.1	76.86	0.0002	A_U	0.9563
88.91	112.5	0.5581	B_U	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

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