NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1635	6.116	23.31	A₁	0.9523
1631	6.132	281	B₂	0.9523
1610	6.211	30.95	A₁	0.9523
1528	6.545	68.9	B₂	0.9523
1510	6.623	7.264	A₁	0.9523
1491	6.709	3.495	B₂	0.9523
1472	6.793	3.183	A₁	0.9523
1463	6.834	10.72	B₂	0.9523
1425	7.02	0.6935	B₂	0.9523
1423	7.026	27.07	A₁	0.9523
1407	7.109	4.058	B₂	0.9523
1401	7.138	3.981	A₁	0.9523
1353	7.393	1.563	B₂	0.9523
1339	7.466	6.552	A₁	0.9523
1337	7.481	25.73	B₂	0.9523
1303	7.673	14.35	A₁	0.9523
1257	7.953	19.36	A₁	0.9523
1242	8.053	0.323	B₂	0.9523
1232	8.12	2.937	A₁	0.9523
1211	8.258	30.16	B₂	0.9523
1196	8.359	0.0002	B₂	0.9523
1170	8.55	1.451	A₁	0.9523
1150	8.697	22.22	A₁	0.9523
1097	9.118	21.98	A₁	0.9523
1058	9.453	7.664	B₂	0.9563
1046	9.563	28.48	B₂	0.9563
1032	9.691	6.726	A₁	0.9563
990.9	10.09	0.5304	A₁	0.9563
943.8	10.6	92.95	B₂	0.9563
901.7	11.09	0.36	B₂	0.9563
812.8	12.3	18.89	A₁	0.9563
804.3	12.43	94.53	B₂	0.9563
782.8	12.77	0.271	A₁	0.9563
767.4	13.03	90.29	B₂	0.9563
766.4	13.05	1.31	B₁	0.9563
741.5	13.49	9.535	A₁	0.9563
737.5	13.56	0	A₂	0.9563
700.6	14.27	2.067	B₁	0.9563
684.4	14.61	0	A₂	0.9563
659.1	15.17	0.0131	B₁	0.9563
646.1	15.48	22.8	B₂	0.9563
636.7	15.71	0.0531	B₂	0.9563
634.8	15.75	15.27	A₁	0.9563
616.5	16.22	0	A₂	0.9563
615.7	16.24	0.0881	B₁	0.9563
590.3	16.94	28.3	A₁	0.9563
580.8	17.22	56.62	B₂	0.9563
525.8	19.02	0	A₂	0.9563
521.9	19.16	0.7936	B₁	0.9563
497.4	20.11	62.02	A₁	0.9563
487	20.53	4.383	B₁	0.9563
486.3	20.57	133	B₂	0.9563
478	20.92	2.973	A₁	0.9563
472.6	21.16	0	A₂	0.9563
459.4	21.77	7.181	B₁	0.9563
441.3	22.66	632.2	B₂	0.9563
431.8	23.16	0.6089	A₁	0.9563
418	23.92	0.0031	B₁	0.9563
410.3	24.37	258.8	B₂	0.9563
397.8	25.14	0	A₂	0.9563
377.8	26.47	0.1993	A₁	0.9563
321.3	31.12	0.9152	B₂	0.9563
315.8	31.66	5.796	B₁	0.9563
310	32.25	0	A₂	0.9563
302.1	33.1	19.26	A₁	0.9563
283.2	35.31	0	A₂	0.9563
277.3	36.07	3.088	A₁	0.9563
271.8	36.79	1.323	B₁	0.9563
255.4	39.15	0.985	B₂	0.9563
230.7	43.35	0	A₂	0.9563
154.2	64.86	0	A₂	0.9563
149.5	66.9	0.095	B₁	0.9563
116.5	85.86	0.0167	B₁	0.9563
68.33	146.4	0	A₂	0.9563
56.97	175.5	0.295	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