NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1842	5.428	5.742	B₂	0.9097
1842	5.428	1.526	A₁	0.9097
1811	5.523	1.845	A₁	0.9097
1807	5.533	181.6	B₂	0.9097
1564	6.392	1.991	A₁	0.9523
1539	6.499	12.56	B₂	0.9523
1513	6.608	1.605	B₂	0.9523
1513	6.609	12.53	A₁	0.9523
1467	6.817	9.759	A₁	0.9523
1457	6.861	1.013	B₂	0.9523
1450	6.897	42.38	B₂	0.9523
1437	6.958	0.265	A₁	0.9523
1425	7.016	8.55	A₁	0.9523
1424	7.02	3.917	B₂	0.9523
1407	7.108	0.0105	B₂	0.9523
1400	7.143	0.0036	A₁	0.9523
1385	7.219	13.36	A₁	0.9523
1370	7.301	38.35	B₂	0.9523
1360	7.355	52.06	B₂	0.9523
1306	7.655	19.71	A₁	0.9523
1281	7.807	250.1	B₂	0.9523
1272	7.864	7.185	A₁	0.9523
1267	7.894	78.96	B₂	0.9523
1256	7.961	18.71	A₁	0.9523
1242	8.053	5.989	B₂	0.9523
1195	8.37	4.08	A₁	0.9523
1190	8.4	1.452	B₂	0.9523
1189	8.407	3.835	A₁	0.9523
1170	8.549	14.28	B₂	0.9523
1153	8.672	7.787	A₁	0.9523
1104	9.059	29	B₂	0.9523
1092	9.16	2.46	A₁	0.9523
1042	9.601	6.723	B₂	0.9563
1034	9.671	2.472	A₁	0.9563
991.5	10.09	0.1544	A₁	0.9563
961	10.41	0.1905	B₂	0.9563
907.6	11.02	21.73	A₁	0.9563
899	11.12	1.093	B₂	0.9563
890.4	11.23	23.61	A₁	0.9563
865.5	11.55	2.46	B₂	0.9563
804.9	12.42	11.35	A₁	0.9563
803.7	12.44	94.06	B₂	0.9563
764.6	13.08	0.062	B₁	0.9563
747.9	13.37	0	A₂	0.9563
747.2	13.38	0.0232	A₁	0.9563
736.3	13.58	0.0296	B₁	0.9563
723.8	13.82	0	A₂	0.9563
698.6	14.31	0.2107	B₁	0.9563
676.4	14.79	0.0126	A₁	0.9563
675	14.82	0.3812	B₂	0.9563
652.7	15.32	1.287	A₁	0.9563
642.4	15.57	4.535	B₂	0.9563
624.6	16.01	0	A₂	0.9563
617.5	16.19	9.841	B₂	0.9563
617.3	16.2	0.0492	B₁	0.9563
612.1	16.34	4.841	A₁	0.9563
608.1	16.45	2.278	B₁	0.9563
589.3	16.97	5.778	B₂	0.9563
585.4	17.08	0	A₂	0.9563
573.2	17.45	7.306	A₁	0.9563
551	18.15	62.68	B₂	0.9563
536.1	18.65	1.38	B₁	0.9563
534.5	18.71	21.54	A₁	0.9563
534.2	18.72	157.2	B₂	0.9563
522.9	19.13	5.061	B₂	0.9563
521.7	19.17	0	A₂	0.9563
504	19.84	34.44	A₁	0.9563
480.9	20.79	0.45	B₁	0.9563
480.3	20.82	0	A₂	0.9563
472.2	21.18	0	A₂	0.9563
470.7	21.24	2.63	A₁	0.9563
466.3	21.45	0.3921	B₁	0.9563
462.3	21.63	0.0129	B₂	0.9563
453	22.07	0.048	B₁	0.9563
449	22.27	0.3621	A₁	0.9563
444	22.52	0	A₂	0.9563
433.8	23.05	3.021	B₂	0.9563
403.2	24.8	18.41	B₂	0.9563
384.4	26.01	0.1249	B₁	0.9563
378.2	26.44	0.0597	A₁	0.9563
366.1	27.31	0	A₂	0.9563
332.9	30.04	0.1104	B₁	0.9563
319	31.35	0	A₂	0.9563
290.6	34.41	0.0836	B₁	0.9563
289.8	34.5	0	A₂	0.9563
236.4	42.3	0	A₂	0.9563
217.2	46.03	0.0062	B₁	0.9563
215.1	46.48	0.4596	B₂	0.9563
190.6	52.46	0.0528	A₁	0.9563
154.3	64.81	0.0134	B₁	0.9563
142.5	70.18	0	A₂	0.9563
111.8	89.48	0.021	B₁	0.9563
87.15	114.7	0.008	A₁	0.9563
60.35	165.7	0	A₂	0.9563
45.53	219.6	0	A₂	0.9563
23.88	418.8	0.0054	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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