NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1775	5.635	1.146	A₁	0.9097
1772	5.643	7.023	B₂	0.9097
1552	6.445	0.6284	B₂	0.9691
1550	6.451	5.247	A₁	0.9691
1474	6.785	0.3749	A₁	0.9691
1471	6.798	0.1594	A₁	0.9691
1468	6.813	3.075	B₂	0.9691
1455	6.873	4.793	A₁	0.9691
1443	6.932	5.321	B₂	0.9691
1425	7.019	10.92	A₁	0.9691
1377	7.264	28.95	B₂	0.9691
1356	7.373	8.164	B₂	0.9691
1340	7.463	6.273	B₂	0.9691
1312	7.62	3.788	A₁	0.9691
1255	7.969	11.6	B₂	0.9691
1253	7.981	40.68	A₁	0.9691
1236	8.09	4.96	A₁	0.9691
1228	8.143	63.34	B₂	0.9691
1149	8.701	8.404	A₁	0.9691
1145	8.735	3.771	B₂	0.9691
1129	8.854	5.104	A₁	0.9691
1123	8.906	1.264	B₂	0.9691
1065	9.391	13.48	B₂	0.9794
1056	9.47	0.0582	A₁	0.9794
1037	9.642	6.429	A₁	0.9794
946.7	10.56	32.8	B₂	0.9794
930.3	10.75	2.421	A₁	0.9794
788.2	12.69	5.916	A₁	0.9794
785.5	12.73	12.77	B₂	0.9794
759.1	13.17	0.2943	B₁	0.9794
742.2	13.47	7.46	B₂	0.9794
733.6	13.63	0	A₂	0.9794
697.7	14.33	0.52	A₁	0.9794
669.7	14.93	0.5994	B₁	0.9794
669.7	14.93	0	A₂	0.9794
622.3	16.07	22.02	B₂	0.9794
610.6	16.38	1.108	B₁	0.9794
608.4	16.44	10	B₂	0.9794
581.2	17.21	0.7867	A₁	0.9794
572.4	17.47	2.428	A₁	0.9794
567	17.64	3.617	B₂	0.9794
551.4	18.14	0	A₂	0.9794
530.2	18.86	4.569	A₁	0.9794
527.8	18.94	0.0058	B₁	0.9794
484.5	20.64	0.0134	B₂	0.9794
460.3	21.73	8.357	A₁	0.9794
452	22.12	0	A₂	0.9794
439.1	22.77	0.0201	B₁	0.9794
437.8	22.84	13.3	A₁	0.9794
435.8	22.95	0.8617	B₁	0.9794
435.5	22.96	102.4	B₂	0.9794
425.8	23.48	0	A₂	0.9794
402.8	24.83	3.177	B₂	0.9794
393.2	25.43	0	A₂	0.9794
377.5	26.49	0.0955	B₁	0.9794
360.4	27.75	16.28	B₂	0.9794
340.2	29.39	0	A₂	0.9794
323.5	30.91	0.5264	A₁	0.9794
297	33.67	0.007	B₁	0.9794
247.7	40.36	0	A₂	0.9794
229.3	43.62	0.011	A₁	0.9794
215.5	46.41	0.0131	B₁	0.9794
188.6	53.03	0.154	B₁	0.9794
157.6	63.46	0	A₂	0.9794
103.7	96.46	0	A₂	0.9794
41.8	239.2	0.002	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:

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