NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1892	5.286	2.579	B₂	0.9097
1888	5.298	0.8397	A₁	0.9097
1780	5.618	5.186	B₂	0.9097
1719	5.817	10.27	A₁	0.9097
1711	5.845	35.23	B₂	0.9097
1649	6.064	31.14	A₁	0.9097
1566	6.386	2.826	A₁	0.9523
1495	6.691	15.34	B₂	0.9523
1450	6.898	43.79	A₁	0.9523
1446	6.914	9.557	B₂	0.9523
1424	7.023	16.41	A₁	0.9523
1401	7.139	68.12	B₂	0.9523
1365	7.324	6.538	B₂	0.9523
1346	7.43	13.42	A₁	0.9523
1333	7.503	1.652	A₁	0.9523
1310	7.633	18.08	B₂	0.9523
1268	7.886	10.63	A₁	0.9523
1258	7.949	9.186	A₁	0.9523
1225	8.161	21.85	B₂	0.9523
1205	8.3	1.103	B₂	0.9523
1181	8.468	111.4	A₁	0.9523
1147	8.722	57.89	B₂	0.9523
1140	8.769	0.1259	A₁	0.9523
1071	9.338	1.656	A₁	0.9523
1050	9.526	42.43	A₁	0.9563
1006	9.943	21.19	B₂	0.9563
983.7	10.17	0.0206	A₁	0.9563
958.3	10.44	2.313	B₂	0.9563
935.4	10.69	1.648	A₁	0.9563
826	12.11	36.41	B₂	0.9563
786.8	12.71	8.219	B₂	0.9563
773.8	12.92	3.905	A₁	0.9563
766.3	13.05	0	A₂	0.9563
741.4	13.49	69.33	B₂	0.9563
739.4	13.52	0	A₂	0.9563
699.7	14.29	0.9836	B₁	0.9563
661.9	15.11	0	A₂	0.9563
652.5	15.32	1.435	B₁	0.9563
602.3	16.6	2.771	B₂	0.9563
601.9	16.61	1.285	A₁	0.9563
592.8	16.87	0	A₂	0.9563
564.7	17.71	112.3	A₁	0.9563
561.6	17.8	71.12	B₂	0.9563
552.1	18.11	29.86	A₁	0.9563
527	18.98	0.2985	B₁	0.9563
526.8	18.98	90.76	A₁	0.9563
503.7	19.85	0.2916	B₁	0.9563
496.5	20.14	3.893	B₂	0.9563
491.1	20.36	0	A₂	0.9563
485.6	20.59	4.744	A₁	0.9563
478.3	20.91	4.213	B₂	0.9563
472.6	21.16	0	A₂	0.9563
436.5	22.91	0.2091	B₁	0.9563
422.8	23.65	415.7	B₂	0.9563
402.2	24.86	0.1739	A₁	0.9563
392.3	25.49	5.784	B₁	0.9563
391.7	25.53	0.7572	B₂	0.9563
386.9	25.85	0	A₂	0.9563
351.3	28.47	5.896	B₂	0.9563
347.1	28.81	0	A₂	0.9563
331.2	30.2	6.317	B₁	0.9563
317	31.55	0.3216	A₁	0.9563
312.3	32.02	0	A₂	0.9563
299	33.45	0	A₂	0.9563
242	41.33	2.588	B₁	0.9563
202.5	49.39	0.079	B₂	0.9563
187.9	53.22	0.05	A₁	0.9563
184.3	54.25	0.0143	B₁	0.9563
172.2	58.08	0	A₂	0.9563
96.13	104	0	A₂	0.9563
79.89	125.2	0.2461	B₁	0.9563
55.47	180.3	0.1377	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