NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3095	3.231	3.02	A₁	0.9597
3091	3.236	0.0062	A₁	0.9597
3091	3.236	5.39	B₂	0.9597
3083	3.243	1.7	B₂	0.9597
3080	3.247	1.2	A₁	0.9597
3079	3.247	0.169	B₂	0.9597
3078	3.249	0.0067	A₁	0.9597
3076	3.251	0.0108	B₂	0.9597
3076	3.251	0.047	A₁	0.9597
2867	3.488	7.09	B₁	0.9597
2861	3.496	37.9	A₁	0.9597
1619	6.176	85.2	A₁	0.9691
1604	6.235	42.9	B₂	0.9691
1602	6.24	3.76	A₁	0.9691
1559	6.413	122	A₁	0.9691
1558	6.419	2.84	B₂	0.9691
1510	6.624	49.5	B₂	0.9691
1469	6.806	55.6	B₂	0.9691
1438	6.954	12.5	A₁	0.9691
1422	7.032	5.61	B₂	0.9691
1422	7.033	79.1	A₁	0.9691
1403	7.127	0.284	B₂	0.9691
1401	7.14	22.1	A₁	0.9691
1353	7.389	44.3	B₂	0.9691
1342	7.449	1.04	A₁	0.9691
1342	7.454	89	B₂	0.9691
1313	7.619	142	A₁	0.9691
1247	8.017	9.68	A₁	0.9691
1237	8.081	5.16	B₂	0.9691
1232	8.116	7.03	A₁	0.9691
1209	8.275	6.2	B₂	0.9691
1180	8.475	18.3	B₂	0.9691
1168	8.562	7.5	B₂	0.9691
1146	8.727	9.31	A₁	0.9691
1124	8.894	0	A₂	0.9691
1099	9.099	3.02	B₂	0.9691
1078	9.28	0.0083	A₁	0.9691
1062	9.413	24.8	B₂	0.9794
1002	9.985	0.922	B₁	0.9794
998.3	10.02	21.4	A₁	0.9794
981.8	10.19	0.87	B₁	0.9794
981.2	10.19	0	A₂	0.9794
953.7	10.49	27.2	B₁	0.9794
950.5	10.52	0.411	B₂	0.9794
948	10.55	10.4	A₁	0.9794
922	10.85	0	A₂	0.9794
853.1	11.72	0	A₂	0.9794
851.5	11.74	76.9	B₁	0.9794
810.9	12.33	0.5	B₁	0.9794
803.3	12.45	1.21	A₁	0.9794
792.9	12.61	0	A₂	0.9794
782.7	12.78	0.868	A₁	0.9794
777.1	12.87	0.0878	B₁	0.9794
736.4	13.58	29.7	B₁	0.9794
726.6	13.76	2.88	B₂	0.9794
673.2	14.85	0.839	A₁	0.9794
668.7	14.95	0	A₂	0.9794
660.8	15.13	0.349	B₁	0.9794
572.6	17.46	2.14	A₁	0.9794
536.2	18.65	0.741	B₂	0.9794
512.9	19.5	0	A₂	0.9794
501.2	19.95	0.0001	B₁	0.9794
493.1	20.28	0.168	B₂	0.9794
490	20.41	0.483	B₁	0.9794
486.7	20.55	0.0008	A₁	0.9794
442.6	22.59	1.74	B₂	0.9794
398.9	25.07	2	A₁	0.9794
371.9	26.89	0	A₂	0.9794
349.3	28.63	4.22	B₂	0.9794
296.3	33.75	4.79	B₁	0.9794
231.3	43.23	0	A₂	0.9794
217.4	45.99	12.4	B₁	0.9794
206.5	48.42	1.31	B₁	0.9794
141.3	70.76	0	A₂	0.9794
84.88	117.8	3.28	B₁	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