NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3054	3.274	0.0126	A₁	0.9597
3054	3.275	70.6	B₁	0.9597
3037	3.292	0	A₂	0.9597
3037	3.293	34.3	B₂	0.9597
2964	3.374	34.4	A₁	0.9597
2964	3.374	70.5	B₂	0.9597
2951	3.389	40	A₁	0.9597
2950	3.39	67.4	B₂	0.9597
2947	3.393	71.7	B₁	0.9597
2947	3.393	0	A₂	0.9597
2921	3.424	30.6	A₁	0.9597
2921	3.424	19.4	B₂	0.9597
2885	3.466	52.3	A₁	0.9597
2885	3.466	45.8	B₂	0.9597
2883	3.469	0	A₂	0.9597
2883	3.469	19.6	B₁	0.9597
1606	6.228	0	A₂	0.9691
1603	6.24	16.5	B₂	0.9691
1602	6.243	0	A₁	0.9691
1520	6.578	1.74	B₁	0.9691
1479	6.763	0.449	A₁	0.9691
1479	6.764	1.37	B₂	0.9691
1469	6.81	0.172	B₂	0.9691
1468	6.814	7.34	A₁	0.9691
1466	6.821	0	A₂	0.9691
1457	6.865	3.54	B₁	0.9691
1451	6.894	0	A₂	0.9691
1403	7.129	0.137	A₁	0.9691
1396	7.162	20.7	B₂	0.9691
1363	7.337	4.19	B₁	0.9691
1350	7.408	0.0872	A₁	0.9691
1350	7.41	14	B₂	0.9691
1348	7.417	0	A₂	0.9691
1346	7.43	1.03	B₁	0.9691
1334	7.496	0	A₂	0.9691
1313	7.617	0.243	A₁	0.9691
1304	7.669	8.15	B₁	0.9691
1264	7.909	38.2	B₂	0.9691
1252	7.985	0.114	A₁	0.9691
1234	8.106	0.225	B₂	0.9691
1224	8.171	0.519	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	0.399	A₁	0.9691
1142	8.76	0.805	B₁	0.9691
1139	8.778	0	A₂	0.9691
1130	8.853	5.71	B₁	0.9691
1120	8.927	0	A₂	0.9691
1109	9.014	0.0401	A₁	0.9691
1070	9.344	0.283	A₁	0.9794
1068	9.367	5.08	B₂	0.9794
1029	9.714	0.119	B₁	0.9794
1028	9.728	0	A₂	0.9794
981.7	10.19	2.2	B₂	0.9794
928	10.78	0.0497	B₂	0.9794
922.4	10.84	0	A₂	0.9794
920.8	10.86	7.65	B₁	0.9794
901.9	11.09	0.185	B₂	0.9794
891.1	11.22	0.413	A₁	0.9794
875.3	11.42	3.41	A₁	0.9794
872.3	11.46	0.408	B₁	0.9794
858.3	11.65	0	A₂	0.9794
831.2	12.03	35.4	A₁	0.9794
819.2	12.21	0.155	B₂	0.9794
807.7	12.38	0.183	B₂	0.9794
804.9	12.42	0.693	B₁	0.9794
720.6	13.88	1.7	B₂	0.9794
702.9	14.23	0	A₂	0.9794
677	14.77	3.49	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	0.443	B₁	0.9794
524.3	19.07	0.371	A₁	0.9794
473.4	21.12	0.165	B₂	0.9794
462.2	21.64	0	A₂	0.9794
459.9	21.75	0.601	B₁	0.9794
457.3	21.87	1.26	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	0.685	B₁	0.9794
291.2	34.33	1.84	A₁	0.9794
214.6	46.6	0.205	B₂	0.9794
182.4	54.84	2.06	A₁	0.9794
130.1	76.84	0.347	B₁	0.9794
96.72	103.4	0.952	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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