NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3109	3.217	0	?B	0.9597
3107	3.219	50.24	?A	0.9597
3107	3.219	50.24	?A	0.9597
3089	3.237	0.9374	?A	0.9597
3089	3.237	0.9375	?A	0.9597
3086	3.24	0	?B	0.9597
3073	3.254	0	?B	0.9597
3070	3.257	47.16	?A	0.9597
3070	3.257	47.16	?A	0.9597
3057	3.271	2.538	?A	0.9597
3057	3.271	2.539	?A	0.9597
3056	3.272	0	?B	0.9597
1618	6.181	0	?B	0.9691
1613	6.199	0.2541	?A	0.9691
1613	6.199	0.2542	?A	0.9691
1582	6.32	0.0712	?A	0.9691
1582	6.32	0.0711	?A	0.9691
1555	6.432	0	?B	0.9691
1501	6.664	11.24	?A	0.9691
1501	6.664	11.24	?A	0.9691
1458	6.86	0	?B	0.9691
1449	6.902	0	?B	0.9691
1435	6.97	20.09	?A	0.9691
1435	6.97	20.09	?A	0.9691
1339	7.47	0.1668	?A	0.9691
1339	7.47	0.1669	?A	0.9691
1332	7.505	0	?B	0.9691
1293	7.732	1.476	?A	0.9691
1293	7.732	1.476	?A	0.9691
1280	7.812	0	?B	0.9691
1244	8.036	3.923	?A	0.9691
1244	8.036	3.922	?A	0.9691
1221	8.188	0	?B	0.9691
1183	8.454	0	?B	0.9691
1166	8.58	0.2709	?A	0.9691
1166	8.58	0.2709	?A	0.9691
1143	8.751	0	?B	0.9691
1106	9.045	0.3135	?A	0.9691
1106	9.045	0.3135	?A	0.9691
1076	9.295	0	?B	0.9794
1064	9.402	3.624	?A	0.9794
1064	9.402	3.624	?A	0.9794
1001	9.99	1.592	?A	0.9794
1001	9.99	1.592	?A	0.9794
994.1	10.06	0	?B	0.9794
960	10.42	0	E"	0.9794
960	10.42	0	E"	0.9794
950.5	10.52	0	A₁"	0.9794
927.1	10.79	1.072	A₂"	0.9794
906	11.04	0	E"	0.9794
906	11.04	0	E"	0.9794
857.6	11.66	0	A₁"	0.9794
846.9	11.81	0	E"	0.9794
846.9	11.81	0	E"	0.9794
772.8	12.94	0.0001	?A	0.9794
772.8	12.94	0.0001	?A	0.9794
768.4	13.01	0	E"	0.9794
768.4	13.01	0	E"	0.9794
766.4	13.05	0	A₁"	0.9794
743	13.46	143.2	A₂"	0.9794
706.1	14.16	0	E"	0.9794
706.1	14.16	0	E"	0.9794
698	14.33	0	?B	0.9794
622.3	16.07	5.602	?A	0.9794
622.3	16.07	5.601	?A	0.9794
604.2	16.55	0	?B	0.9794
566.3	17.66	0	A₁"	0.9794
553.2	18.08	0	?B	0.9794
545.8	18.32	0	E"	0.9794
545.8	18.32	0	E"	0.9794
429	23.31	0	E"	0.9794
429	23.31	0	E"	0.9794
424.9	23.53	3.021	A₂"	0.9794
414.8	24.11	0	?B	0.9794
401.4	24.91	0.7934	?A	0.9794
401.4	24.91	0.7934	?A	0.9794
268.8	37.2	0	E"	0.9794
268.8	37.2	0	E"	0.9794
257.9	38.78	0.2793	?A	0.9794
257.9	38.78	0.2794	?A	0.9794
121.9	82.04	1.747	A₂"	0.9794
104.2	95.95	0	A₁"	0.9794
48.88	204.6	0	E"	0.9794
48.88	204.6	0	E"	0.9794

Vibrations

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:

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