NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1913	5.226	1.152	A₁	0.9097
1912	5.23	8.863	B₂	0.9097
1899	5.267	0.1628	A₁	0.9097
1897	5.272	2.223	B₂	0.9097
1865	5.363	4.722	A₁	0.9097
1762	5.675	1.07	B₂	0.9097
1762	5.675	18.03	A₁	0.9097
1693	5.905	15.41	B₂	0.9523
1693	5.908	20.1	A₁	0.9523
1489	6.718	26.1	B₂	0.9523
1476	6.777	0.1599	A₁	0.9523
1468	6.814	0.3863	A₁	0.9523
1438	6.953	92.8	B₂	0.9523
1422	7.032	0.2472	A₁	0.9523
1420	7.044	9.277	B₂	0.9523
1366	7.32	12.09	A₁	0.9523
1346	7.428	5.952	B₂	0.9523
1293	7.733	2.661	B₂	0.9523
1249	8.003	1.465	A₁	0.9523
1216	8.224	93.94	A₁	0.9523
1205	8.3	7.727	B₂	0.9523
1195	8.37	37.18	B₂	0.9523
1186	8.429	7.935	A₁	0.9523
1109	9.017	0.1722	B₂	0.9523
1105	9.049	4.218	B₂	0.9523
1102	9.072	5.753	A₁	0.9523
1071	9.336	0.6527	A₁	0.9523
975.9	10.25	22.06	B₂	0.9563
963.4	10.38	44.59	A₁	0.9563
934.3	10.7	31.45	A₁	0.9563
890.6	11.23	40.24	B₂	0.9563
830.8	12.04	4.141	A₁	0.9563
781.3	12.8	17.93	B₂	0.9563
732.3	13.66	245.9	B₂	0.9563
732	13.66	0.237	A₁	0.9563
726.3	13.77	0	A₂	0.9563
725.6	13.78	0.3174	B₁	0.9563
712	14.05	0	A₂	0.9563
684	14.62	0.3963	B₁	0.9563
641.9	15.58	0	A₂	0.9563
636	15.72	0.0026	A₁	0.9563
620.5	16.12	67.36	B₂	0.9563
607.2	16.47	1.373	A₁	0.9563
596.6	16.76	0.2045	B₂	0.9563
587.6	17.02	1.435	A₁	0.9563
586.7	17.04	0.0053	B₁	0.9563
580.7	17.22	19.22	B₂	0.9563
538.4	18.57	0	A₂	0.9563
533	18.76	12.18	A₁	0.9563
529	18.9	126.8	B₂	0.9563
520.5	19.21	40.23	B₂	0.9563
512.1	19.53	0.0782	B₁	0.9563
510.6	19.59	3.401	A₁	0.9563
495	20.2	0	A₂	0.9563
478.2	20.91	0.029	B₁	0.9563
471.3	21.22	322.3	B₂	0.9563
467.3	21.4	0.6312	A₁	0.9563
461.5	21.67	0	A₂	0.9563
457.6	21.85	31.65	B₂	0.9563
443.2	22.56	16.95	A₁	0.9563
442.3	22.61	0.0324	B₁	0.9563
433.7	23.06	36.11	B₂	0.9563
423.5	23.61	0	A₂	0.9563
410.3	24.37	124.7	A₁	0.9563
398.9	25.07	75.48	B₂	0.9563
388	25.77	0	A₂	0.9563
366.1	27.32	0.0932	B₁	0.9563
361	27.7	0	A₂	0.9563
325.5	30.73	0.0057	B₁	0.9563
322.8	30.98	0.3554	B₂	0.9563
291.9	34.26	0.1182	B₁	0.9563
289.6	34.53	0	A₂	0.9563
282.9	35.35	0.6593	A₁	0.9563
241	41.5	0.1706	B₁	0.9563
203.5	49.14	0	A₂	0.9563
180.2	55.48	0	A₂	0.9563
177.7	56.28	0.0432	A₁	0.9563
162.5	61.54	0.0226	B₂	0.9563
133.8	74.76	0.0099	B₁	0.9563
109.4	91.38	0.082	B₁	0.9563
66.88	149.5	0	A₂	0.9563
65.8	152	0.0226	A₁	0.9563
54.71	182.8	0	A₂	0.9563
21.33	468.8	0.0085	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