NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3075	3.252	0	A_G	0.9597
3075	3.252	104.6	B_U	0.9597
3067	3.261	0	A_G	0.9597
3067	3.261	88.27	B_U	0.9597
3059	3.269	0	A_G	0.9597
3059	3.269	27.55	B_U	0.9597
3052	3.277	1.404	B_U	0.9597
3051	3.277	0	A_G	0.9597
3049	3.28	0	A_G	0.9597
3049	3.28	10.42	B_U	0.9597
3047	3.282	0	A_G	0.9597
3046	3.282	9.803	B_U	0.9597
1631	6.132	10.25	B_U	0.9691
1628	6.143	0	A_G	0.9691
1597	6.26	8.35	B_U	0.9691
1592	6.28	0	A_G	0.9691
1588	6.297	0	A_G	0.9691
1573	6.359	0	A_G	0.9691
1557	6.423	8.835	B_U	0.9691
1488	6.719	2.833	B_U	0.9691
1480	6.756	2.728	B_U	0.9691
1473	6.787	0	A_G	0.9691
1446	6.914	11.16	B_U	0.9691
1439	6.951	0	A_G	0.9691
1420	7.043	0	A_G	0.9691
1413	7.078	0	A_G	0.9691
1401	7.137	1.491	B_U	0.9691
1392	7.182	3.012	B_U	0.9691
1374	7.277	0	A_G	0.9691
1359	7.361	0	A_G	0.9691
1333	7.504	4.134	B_U	0.9691
1325	7.547	4.128	B_U	0.9691
1299	7.697	0	A_G	0.9691
1272	7.86	2.595	B_U	0.9691
1255	7.968	0	A_G	0.9691
1235	8.095	3.01	B_U	0.9691
1223	8.177	0	A_G	0.9691
1182	8.462	0	A_G	0.9691
1180	8.475	6.321	B_U	0.9691
1171	8.541	0	A_G	0.9691
1160	8.621	7.682	B_U	0.9691
1148	8.712	0	A_G	0.9691
1138	8.784	1.863	B_U	0.9691
1086	9.204	0	A_G	0.9691
1082	9.246	6.19	B_U	0.9794
1076	9.29	0.4015	B_U	0.9794
1047	9.55	0	A_G	0.9794
998.2	10.02	0	A_G	0.9794
962	10.4	0	B_G	0.9794
958.8	10.43	0.7418	B_U	0.9794
958.7	10.43	0.6814	A_U	0.9794
950.5	10.52	1.783	A_U	0.9794
949.1	10.54	0	B_G	0.9794
898	11.14	0	B_G	0.9794
889.2	11.25	1.836	B_U	0.9794
886.3	11.28	1.994	A_U	0.9794
877.8	11.39	88.91	A_U	0.9794
864.4	11.57	0	B_G	0.9794
828.6	12.07	0	B_G	0.9794
816.3	12.25	0	A_G	0.9794
809.1	12.36	19.62	A_U	0.9794
796.7	12.55	0	B_G	0.9794
792.8	12.61	4.837	A_U	0.9794
757.2	13.21	35.49	A_U	0.9794
757.2	13.21	1.843	B_U	0.9794
754.5	13.25	0	B_G	0.9794
748.3	13.36	0	A_G	0.9794
739.7	13.52	1.683	B_U	0.9794
693.9	14.41	0	B_G	0.9794
688.5	14.52	7.157	A_U	0.9794
649	15.41	0	A_G	0.9794
638.3	15.67	0	B_G	0.9794
595.1	16.8	1.662	B_U	0.9794
565.4	17.69	2.366	A_U	0.9794
552.8	18.09	1.816	B_U	0.9794
546.3	18.31	1.661	A_U	0.9794
545.8	18.32	0	A_G	0.9794
523.7	19.09	0	B_G	0.9794
522.2	19.15	0	A_G	0.9794
503.2	19.87	0	B_G	0.9794
493.9	20.25	1.765	B_U	0.9794
485	20.62	1.534	A_U	0.9794
462.6	21.62	4.22	B_U	0.9794
445.4	22.45	0	A_G	0.9794
390.1	25.64	0	B_G	0.9794
381.2	26.23	0	A_G	0.9794
338.4	29.55	0	A_G	0.9794
313	31.95	0.2585	A_U	0.9794
288.1	34.71	0.0561	A_U	0.9794
286.4	34.92	0	B_G	0.9794
261.5	38.24	2.073	B_U	0.9794
198.6	50.36	0	B_G	0.9794
187	53.48	4.468	A_U	0.9794
160.7	62.22	0	B_G	0.9794
96.11	104	0.3609	A_U	0.9794
65.06	153.7	0.316	A_U	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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