NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3098	3.228	0	A_G	0.9597
3098	3.228	9.598	B_U	0.9597
3087	3.239	0	A_G	0.9597
3087	3.239	12.89	B_U	0.9597
3079	3.248	0	A_G	0.9597
3079	3.248	3.634	B_U	0.9597
3075	3.252	0.0031	B_U	0.9597
3075	3.252	0	A_G	0.9597
3073	3.254	0	A_G	0.9597
3073	3.254	0.4395	B_U	0.9597
3069	3.259	0	A_G	0.9597
3068	3.259	2.288	B_U	0.9597
1613	6.2	0	A_G	0.9691
1585	6.309	221.8	B_U	0.9691
1570	6.369	0	A_G	0.9691
1563	6.397	28.87	B_U	0.9691
1559	6.413	0	A_G	0.9691
1543	6.483	0	A_G	0.9691
1526	6.554	10.8	B_U	0.9691
1493	6.698	39.34	B_U	0.9691
1460	6.848	4.488	B_U	0.9691
1455	6.872	0	A_G	0.9691
1450	6.899	36.91	B_U	0.9691
1447	6.911	0	A_G	0.9691
1417	7.057	0	A_G	0.9691
1415	7.065	0	A_G	0.9691
1411	7.088	5.621	B_U	0.9691
1377	7.263	106.7	B_U	0.9691
1377	7.264	0	A_G	0.9691
1357	7.371	0	A_G	0.9691
1354	7.388	39.38	B_U	0.9691
1334	7.498	12.77	B_U	0.9691
1292	7.738	0	A_G	0.9691
1264	7.911	141.4	B_U	0.9691
1259	7.941	0	A_G	0.9691
1227	8.153	106.2	B_U	0.9691
1220	8.195	0	A_G	0.9691
1190	8.403	16.9	B_U	0.9691
1183	8.453	0	A_G	0.9691
1181	8.468	0	A_G	0.9691
1172	8.529	16.08	B_U	0.9691
1152	8.68	0	A_G	0.9691
1145	8.731	7.037	B_U	0.9691
1094	9.145	0	A_G	0.9691
1083	9.229	4.546	B_U	0.9691
1082	9.239	0.2576	B_U	0.9794
1052	9.507	0	A_G	0.9794
997.8	10.02	0	A_G	0.9794
989.6	10.11	0	B_G	0.9794
987.6	10.13	0.689	A_U	0.9794
973.7	10.27	0.397	A_U	0.9794
972	10.29	0	B_G	0.9794
965.8	10.35	9.052	B_U	0.9794
939	10.65	0	B_G	0.9794
930.7	10.74	1.142	A_U	0.9794
902.9	11.08	75.23	A_U	0.9794
894.9	11.17	0	B_G	0.9794
890.4	11.23	1.37	B_U	0.9794
840.4	11.9	0	B_G	0.9794
822.6	12.16	42.46	A_U	0.9794
815.6	12.26	0	A_G	0.9794
800.1	12.5	0.1805	A_U	0.9794
792.1	12.62	0	B_G	0.9794
765.8	13.06	0	B_G	0.9794
755.6	13.23	2.534	B_U	0.9794
747.4	13.38	27.36	A_U	0.9794
745.9	13.41	0	A_G	0.9794
742.9	13.46	4.151	B_U	0.9794
683.1	14.64	0	B_G	0.9794
680.4	14.7	12.57	A_U	0.9794
646	15.48	0	A_G	0.9794
628.9	15.9	0	B_G	0.9794
589.7	16.96	3.618	B_U	0.9794
559.6	17.87	6.947	A_U	0.9794
553.6	18.07	0.1936	B_U	0.9794
546.8	18.29	0	A_G	0.9794
533.8	18.74	0.0913	A_U	0.9794
522.1	19.15	0	A_G	0.9794
512.9	19.5	0	B_G	0.9794
491	20.37	2.475	B_U	0.9794
486.8	20.54	0	B_G	0.9794
469	21.32	1.941	A_U	0.9794
461	21.69	4.408	B_U	0.9794
442.6	22.59	0	A_G	0.9794
392.7	25.46	0	B_G	0.9794
378.8	26.4	0	A_G	0.9794
337.9	29.6	0	A_G	0.9794
311.3	32.12	0.1738	A_U	0.9794
283.4	35.29	0.5337	A_U	0.9794
281.1	35.57	0	B_G	0.9794
259.6	38.52	1.687	B_U	0.9794
195.1	51.25	0	B_G	0.9794
180.9	55.28	8.039	A_U	0.9794
159.9	62.54	0	B_G	0.9794
94.42	105.9	0.4541	A_U	0.9794
65.88	151.8	1.261	A_U	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