NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3054	3.274	0.0126	A₁	0.9597
3054	3.275	70.62	B₁	0.9597
3037	3.292	0	A₂	0.9597
3037	3.293	34.31	B₂	0.9597
2964	3.374	34.43	A₁	0.9597
2964	3.374	70.48	B₂	0.9597
2951	3.389	40.04	A₁	0.9597
2950	3.39	67.38	B₂	0.9597
2947	3.393	71.72	B₁	0.9597
2947	3.393	0	A₂	0.9597
2921	3.424	30.56	A₁	0.9597
2921	3.424	19.41	B₂	0.9597
2885	3.466	52.25	A₁	0.9597
2885	3.466	45.82	B₂	0.9597
2883	3.469	0	A₂	0.9597
2883	3.469	19.57	B₁	0.9597
1606	6.228	0	A₂	0.9691
1603	6.24	16.53	B₂	0.9691
1602	6.243	0	A₁	0.9691
1520	6.578	1.737	B₁	0.9691
1479	6.763	0.4485	A₁	0.9691
1479	6.764	1.369	B₂	0.9691
1469	6.81	0.1717	B₂	0.9691
1468	6.814	7.342	A₁	0.9691
1466	6.821	0	A₂	0.9691
1457	6.865	3.543	B₁	0.9691
1451	6.894	0	A₂	0.9691
1403	7.129	0.1371	A₁	0.9691
1396	7.162	20.71	B₂	0.9691
1363	7.337	4.193	B₁	0.9691
1350	7.408	0.0872	A₁	0.9691
1350	7.41	14.04	B₂	0.9691
1348	7.417	0	A₂	0.9691
1346	7.43	1.029	B₁	0.9691
1334	7.496	0	A₂	0.9691
1313	7.617	0.2431	A₁	0.9691
1304	7.669	8.155	B₁	0.9691
1264	7.909	38.22	B₂	0.9691
1252	7.985	0.1138	A₁	0.9691
1234	8.106	0.2248	B₂	0.9691
1224	8.171	0.5187	B₁	0.9691
1221	8.189	0	A₂	0.9691
1189	8.409	0	A₂	0.9691
1169	8.553	0.0009	B₁	0.9691
1156	8.649	0.3985	A₁	0.9691
1142	8.76	0.8051	B₁	0.9691
1139	8.778	0	A₂	0.9691
1130	8.853	5.714	B₁	0.9691
1120	8.927	0	A₂	0.9691
1109	9.014	0.0401	A₁	0.9691
1070	9.344	0.2827	A₁	0.9794
1068	9.367	5.08	B₂	0.9794
1029	9.714	0.1192	B₁	0.9794
1028	9.728	0	A₂	0.9794
981.7	10.19	2.199	B₂	0.9794
928	10.78	0.0497	B₂	0.9794
922.4	10.84	0	A₂	0.9794
920.8	10.86	7.653	B₁	0.9794
901.9	11.09	0.1849	B₂	0.9794
891.1	11.22	0.4135	A₁	0.9794
875.3	11.42	3.409	A₁	0.9794
872.3	11.46	0.4083	B₁	0.9794
858.3	11.65	0	A₂	0.9794
831.2	12.03	35.36	A₁	0.9794
819.2	12.21	0.1549	B₂	0.9794
807.7	12.38	0.1827	B₂	0.9794
804.9	12.42	0.6925	B₁	0.9794
720.6	13.88	1.704	B₂	0.9794
702.9	14.23	0	A₂	0.9794
677	14.77	3.492	A₁	0.9794
630.7	15.86	0	A₂	0.9794
576.7	17.34	0.0189	A₁	0.9794
560.9	17.83	0.0003	B₂	0.9794
535.2	18.69	0.4427	B₁	0.9794
524.3	19.07	0.3708	A₁	0.9794
473.4	21.12	0.165	B₂	0.9794
462.2	21.64	0	A₂	0.9794
459.9	21.75	0.6013	B₁	0.9794
457.3	21.87	1.257	B₂	0.9794
426	23.48	0	A₂	0.9794
392.3	25.49	0.0424	A₁	0.9794
351.6	28.45	0.0671	B₂	0.9794
328.8	30.41	0	A₂	0.9794
320.4	31.21	0.6853	B₁	0.9794
291.2	34.33	1.836	A₁	0.9794
214.6	46.6	0.2051	B₂	0.9794
182.4	54.84	2.055	A₁	0.9794
130.1	76.84	0.3474	B₁	0.9794
96.72	103.4	0.9517	A₁	0.9794
85.68	116.7	0	A₂	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