NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1947	5.135	0.5095	A₁	0.9097
1918	5.213	0.231	A₁	0.9097
1641	6.093	1.799	B₂	0.9097
1640	6.097	4.218	A₁	0.9097
1592	6.283	40.59	B₂	0.9523
1554	6.436	4.339	A₁	0.9523
1514	6.604	83.86	B₂	0.9523
1510	6.621	6.26	A₁	0.9523
1456	6.868	15.31	B₂	0.9523
1398	7.152	0.0259	B₂	0.9523
1383	7.232	0.1834	A₁	0.9523
1358	7.363	63.74	A₁	0.9523
1326	7.539	0.1477	B₂	0.9523
1300	7.693	5.678	A₁	0.9523
1263	7.916	4.743	B₂	0.9523
1216	8.226	8.137	B₂	0.9523
1215	8.232	22.05	A₁	0.9523
1195	8.37	4.514	A₁	0.9523
1149	8.701	0.0261	B₂	0.9523
1126	8.877	0.2124	A₁	0.9523
1054	9.488	0.4012	A₁	0.9563
1035	9.664	14.99	B₂	0.9563
1012	9.881	36.43	B₂	0.9563
976.8	10.24	17.01	A₁	0.9563
914.7	10.93	19.62	A₁	0.9563
907.8	11.02	2.702	B₂	0.9563
813.5	12.29	0.2694	A₁	0.9563
777.6	12.86	1.592	B₂	0.9563
737.8	13.55	0	A₂	0.9563
724.2	13.81	1.437	B₁	0.9563
672.7	14.87	0	A₂	0.9563
669.7	14.93	2.405	B₂	0.9563
627.9	15.93	29.1	A₁	0.9563
623.3	16.04	0.4201	B₁	0.9563
609.3	16.41	0.0758	B₂	0.9563
598.4	16.71	0.0635	B₁	0.9563
588.5	16.99	1.006	A₁	0.9563
586.4	17.05	10.83	A₁	0.9563
581.8	17.19	0	A₂	0.9563
541.9	18.46	146.1	B₂	0.9563
530.3	18.86	4.883	A₁	0.9563
514.8	19.42	51.16	B₂	0.9563
500.3	19.99	0	A₂	0.9563
486.5	20.56	0.0155	B₁	0.9563
465.8	21.47	9.209	B₂	0.9563
459.1	21.78	76.74	A₁	0.9563
452.6	22.1	0	A₂	0.9563
452.5	22.1	20.52	B₂	0.9563
447.1	22.37	7.938	B₂	0.9563
417.3	23.96	0	A₂	0.9563
403.9	24.76	2.918	B₂	0.9563
401.4	24.92	6.09	A₁	0.9563
387.8	25.78	0.0256	B₁	0.9563
386	25.91	0	A₂	0.9563
342.1	29.23	0	A₂	0.9563
340.6	29.36	0.0519	B₁	0.9563
290	34.49	0.1177	A₁	0.9563
266.7	37.49	0.1343	B₂	0.9563
255.6	39.13	0.2085	B₁	0.9563
250.4	39.94	0	A₂	0.9563
204.7	48.85	0.1051	B₁	0.9563
149.7	66.8	0.2163	A₁	0.9563
134.3	74.44	0.0445	B₁	0.9563
122.6	81.56	0	A₂	0.9563
85.42	117.1	0	A₂	0.9563
44.8	223.2	0.0531	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