NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1869	5.35	33.62	B₂	0.9097
1867	5.355	3.192	A₁	0.9097
1759	5.685	12.11	B₂	0.9097
1759	5.685	5.161	A₁	0.9097
1690	5.916	0.1967	B₂	0.9523
1690	5.918	37.81	A₁	0.9523
1593	6.278	331.1	B₂	0.9523
1535	6.516	239.5	B₂	0.9523
1491	6.706	3.923	A₁	0.9523
1461	6.845	217	B₂	0.9523
1454	6.879	25.27	A₁	0.9523
1443	6.928	21.08	A₁	0.9523
1400	7.144	10.32	B₂	0.9523
1396	7.165	0.0544	A₁	0.9523
1378	7.259	9.222	B₂	0.9523
1374	7.277	9.055	A₁	0.9523
1330	7.521	0.0064	A₁	0.9523
1290	7.752	109	B₂	0.9523
1240	8.068	12.48	A₁	0.9523
1231	8.125	22.87	B₂	0.9523
1204	8.303	5.028	A₁	0.9523
1202	8.318	0.4335	B₂	0.9523
1182	8.458	4.101	B₂	0.9523
1121	8.92	4.181	A₁	0.9523
1080	9.257	1.5	A₁	0.9523
1054	9.489	221.6	B₂	0.9563
997.7	10.02	143.7	A₁	0.9563
971.5	10.29	55.93	A₁	0.9563
969	10.32	157.5	B₂	0.9563
897.4	11.14	60.07	B₂	0.9563
869.9	11.5	0.8644	A₁	0.9563
795.9	12.56	19.05	B₂	0.9563
784.4	12.75	1.287	B₁	0.9563
727.8	13.74	2.324	A₁	0.9563
724.3	13.81	0	A₂	0.9563
723.8	13.82	193.7	B₂	0.9563
697.2	14.34	0.0085	B₁	0.9563
669.7	14.93	0.346	A₁	0.9563
663.8	15.07	0	A₂	0.9563
632	15.82	76.4	A₁	0.9563
628.4	15.91	0.5125	B₁	0.9563
625.9	15.98	48.59	B₂	0.9563
620	16.13	18.16	A₁	0.9563
594.6	16.82	0.4991	B₁	0.9563
569	17.58	0	A₂	0.9563
561.1	17.82	25.43	B₂	0.9563
528.3	18.93	139.9	B₂	0.9563
528	18.94	85.38	A₁	0.9563
523.9	19.09	11.99	A₁	0.9563
519.5	19.25	0.2035	B₁	0.9563
515.4	19.4	0	A₂	0.9563
488.6	20.47	2.588	B₂	0.9563
482.5	20.72	39.28	B₂	0.9563
482.1	20.74	0	A₂	0.9563
480.8	20.8	177	A₁	0.9563
471.2	21.22	0.0654	B₁	0.9563
458.2	21.83	30.34	A₁	0.9563
441.1	22.67	16.18	B₂	0.9563
430.6	23.23	16.21	B₂	0.9563
427.4	23.4	2.452	B₁	0.9563
416.3	24.02	20.67	A₁	0.9563
397.6	25.15	0	A₂	0.9563
381.8	26.19	359.7	B₂	0.9563
381.6	26.2	0.3499	B₁	0.9563
372.7	26.83	0	A₂	0.9563
338.2	29.57	0.101	B₁	0.9563
309.9	32.27	0	A₂	0.9563
273.5	36.56	50.77	A₁	0.9563
261.6	38.23	19.61	B₂	0.9563
244.3	40.94	12.63	A₁	0.9563
244.2	40.95	0.405	B₁	0.9563
242.3	41.27	0	A₂	0.9563
197.4	50.67	0.5072	B₁	0.9563
186.4	53.64	0	A₂	0.9563
157.7	63.39	0.0081	B₂	0.9563
157.2	63.61	0.0268	B₁	0.9563
95.85	104.3	0	A₂	0.9563
83.58	119.6	0.0161	B₁	0.9563
81.09	123.3	1.409	A₁	0.9563
46.48	215.2	0	A₂	0.9563
37.17	269	0.0096	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:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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