NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1673	5.978	0.0932	A₁	0.9097
1670	5.987	6.137	B₂	0.9097
1589	6.292	4.426	A₁	0.9523
1579	6.334	0.1916	B₂	0.9523
1524	6.563	41.82	A₁	0.9523
1500	6.666	0.26	B₂	0.9523
1493	6.698	43.95	A₁	0.9523
1481	6.751	0.0171	A₁	0.9523
1474	6.782	0.4077	B₂	0.9523
1456	6.866	2.789	B₂	0.9523
1436	6.964	9.262	A₁	0.9523
1430	6.995	7.604	A₁	0.9523
1424	7.021	7.546	B₂	0.9523
1367	7.314	8.673	B₂	0.9523
1367	7.315	6.689	A₁	0.9523
1349	7.415	5.305	B₂	0.9523
1335	7.488	6.883	B₂	0.9523
1305	7.665	0.129	A₁	0.9523
1299	7.699	71.14	B₂	0.9523
1281	7.804	10.76	A₁	0.9523
1272	7.86	2.121	A₁	0.9523
1264	7.911	6.179	B₂	0.9523
1237	8.086	4.542	A₁	0.9523
1219	8.205	0.0214	B₂	0.9523
1210	8.262	8.891	A₁	0.9523
1184	8.446	1.732	B₂	0.9523
1142	8.76	31.8	B₂	0.9523
1104	9.061	0.1626	A₁	0.9523
1094	9.138	23.22	A₁	0.9523
1060	9.437	13.49	A₁	0.9523
1059	9.444	0.7043	B₂	0.9563
1012	9.883	0.7889	A₁	0.9563
1009	9.908	2.971	B₂	0.9563
910.8	10.98	21.93	B₂	0.9563
906.2	11.03	0.7922	A₁	0.9563
831.3	12.03	0.0546	B₂	0.9563
813.2	12.3	10.48	B₂	0.9563
806.6	12.4	2.008	A₁	0.9563
798.9	12.52	8.599	A₁	0.9563
768.3	13.02	0	A₂	0.9563
755.2	13.24	0.0296	B₁	0.9563
731.7	13.67	40.26	B₂	0.9563
726.6	13.76	0.0007	A₁	0.9563
701.4	14.26	0	A₂	0.9563
694.6	14.4	0.0385	B₁	0.9563
660.1	15.15	0.1425	B₁	0.9563
657.5	15.21	0	A₂	0.9563
653.3	15.31	13.32	B₂	0.9563
632.9	15.8	0.3903	A₁	0.9563
617.8	16.19	1.6	B₂	0.9563
605.8	16.51	0.3367	B₁	0.9563
602	16.61	0.0051	B₂	0.9563
598.7	16.7	0.1517	A₁	0.9563
571.5	17.5	51.05	A₁	0.9563
568.1	17.6	0.1149	B₁	0.9563
566.2	17.66	0	A₂	0.9563
541.7	18.46	24.14	B₂	0.9563
514.2	19.45	31.66	A₁	0.9563
502.1	19.92	0	A₂	0.9563
491.1	20.36	0.0056	B₁	0.9563
484.7	20.63	0	A₂	0.9563
480.2	20.83	0.0377	B₁	0.9563
478.7	20.89	9.768	B₂	0.9563
455.3	21.96	14.21	A₁	0.9563
452.4	22.1	5.039	B₂	0.9563
441.5	22.65	2.024	A₁	0.9563
415.3	24.08	0	A₂	0.9563
410.7	24.35	160.3	B₂	0.9563
397.5	25.15	0.0038	B₁	0.9563
397.3	25.17	1.468	A₁	0.9563
380.7	26.27	37.96	B₂	0.9563
359.3	27.83	0.0196	B₁	0.9563
357.3	27.99	0	A₂	0.9563
347.6	28.77	0	A₂	0.9563
315.5	31.69	0.1039	A₁	0.9563
312.7	31.98	0.0089	B₁	0.9563
292.6	34.18	0	A₂	0.9563
287.6	34.78	2.15	B₂	0.9563
267.3	37.41	0.0454	B₁	0.9563
264.8	37.76	1.101	A₁	0.9563
226	44.26	0.1169	B₂	0.9563
225.4	44.38	0.1718	B₁	0.9563
192	52.07	0	A₂	0.9563
150.4	66.5	0	A₂	0.9563
136.5	73.24	0.0007	B₁	0.9563
130.5	76.6	0	A₂	0.9563
110.6	90.44	0.0177	A₁	0.9563
101.8	98.24	0.0248	B₁	0.9563
47.36	211.1	0	A₂	0.9563
33.8	295.8	0.0108	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