NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3101	3.225	5.539	A₁	0.9595
3094	3.232	0.0133	A₁	0.9595
3094	3.232	9.178	B₂	0.9595
3086	3.24	2.101	B₂	0.9595
3080	3.247	0.7566	A₁	0.9595
3080	3.247	0.6474	A₁	0.9595
3078	3.248	0.1447	B₂	0.9595
3077	3.25	0.0544	A₁	0.9595
3077	3.25	0.0059	B₂	0.9595
2853	3.505	7.703	B₁	0.9595
2847	3.512	39.07	A₁	0.9595
1594	6.272	75.34	A₁	0.9523
1580	6.33	51.67	B₂	0.9523
1579	6.333	2.521	A₁	0.9523
1537	6.505	119.9	A₁	0.9523
1533	6.522	0.6146	B₂	0.9523
1489	6.715	34.96	B₂	0.9523
1453	6.881	81.16	B₂	0.9523
1427	7.007	3.07	A₁	0.9523
1407	7.105	3.528	B₂	0.9523
1406	7.114	88.83	A₁	0.9523
1398	7.155	1.208	B₂	0.9523
1391	7.188	24.99	A₁	0.9523
1339	7.469	47.12	B₂	0.9523
1339	7.47	14.87	A₁	0.9523
1323	7.556	76.71	B₂	0.9523
1321	7.571	158.8	A₁	0.9523
1248	8.014	12.48	A₁	0.9523
1245	8.029	4.438	B₂	0.9523
1236	8.094	3.757	A₁	0.9523
1206	8.292	6.758	B₂	0.9523
1182	8.457	24.49	B₂	0.9523
1172	8.536	0.5204	B₂	0.9523
1146	8.727	12.04	A₁	0.9523
1128	8.866	0	A₂	0.9523
1098	9.109	1.671	B₂	0.9523
1073	9.316	0.1567	A₁	0.9523
1068	9.359	20.33	B₂	0.9523
1014	9.861	1.55	B₁	0.9563
996.9	10.03	20.45	A₁	0.9563
994.3	10.06	0	A₂	0.9563
993.4	10.07	0.3504	B₁	0.9563
952.1	10.5	27.87	B₁	0.9563
941.3	10.62	0.0214	B₂	0.9563
935.3	10.69	16.04	A₁	0.9563
928.9	10.77	0	A₂	0.9563
856.3	11.68	0	A₂	0.9563
849.4	11.77	97.92	B₁	0.9563
804	12.44	0.8615	B₁	0.9563
803.6	12.44	0.9471	A₁	0.9563
792.3	12.62	0	A₂	0.9563
784.5	12.75	0.726	A₁	0.9563
774.9	12.9	1.207	B₁	0.9563
736.7	13.57	39.01	B₁	0.9563
732.1	13.66	2.705	B₂	0.9563
674.4	14.83	0.857	A₁	0.9563
666.9	14.99	0	A₂	0.9563
660.9	15.13	1.163	B₁	0.9563
562.5	17.78	2.621	A₁	0.9563
542.1	18.45	0.5826	B₂	0.9563
505.3	19.79	0	A₂	0.9563
497.4	20.11	0.0067	B₁	0.9563
496.9	20.12	0.1079	B₂	0.9563
493.3	20.27	0.5138	B₁	0.9563
488.9	20.45	0.0327	A₁	0.9563
445.7	22.44	1.618	B₂	0.9563
400.1	24.99	2.055	A₁	0.9563
371.8	26.9	0	A₂	0.9563
350.9	28.5	4.28	B₂	0.9563
303.2	32.98	7.242	B₁	0.9563
230.2	43.44	0	A₂	0.9563
214.7	46.59	15.38	B₁	0.9563
206.9	48.34	0.5233	B₁	0.9563
141.1	70.87	0	A₂	0.9563
85.12	117.5	3.818	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=1) guess=check geom=check

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