NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1850	5.404	1.242	A₁	0.9097
1815	5.511	52.13	B₂	0.9097
1639	6.102	7.452	A₁	0.9097
1639	6.103	2.957	B₂	0.9097
1565	6.39	0.0844	A₁	0.9523
1564	6.393	10.38	B₂	0.9523
1514	6.606	25.85	A₁	0.9523
1509	6.625	88.09	B₂	0.9523
1452	6.885	0.9647	A₁	0.9523
1452	6.888	8.277	B₂	0.9523
1426	7.013	32.74	B₂	0.9523
1422	7.03	0.088	A₁	0.9523
1388	7.203	2.705	A₁	0.9523
1372	7.29	15.68	B₂	0.9523
1357	7.371	1.205	A₁	0.9523
1345	7.434	102.1	B₂	0.9523
1298	7.707	111.9	B₂	0.9523
1266	7.902	0.4059	A₁	0.9523
1223	8.178	75.46	B₂	0.9523
1196	8.361	1.545	A₁	0.9523
1168	8.56	3.127	A₁	0.9523
1168	8.564	9.652	B₂	0.9523
1083	9.233	46.54	B₂	0.9523
1029	9.718	23.63	A₁	0.9563
990.6	10.09	7.437	A₁	0.9563
989.8	10.1	21.67	B₂	0.9563
905.4	11.04	3.689	A₁	0.9563
886.7	11.28	6.92	A₁	0.9563
837.2	11.94	0.0546	B₂	0.9563
782.6	12.78	8.904	B₂	0.9563
782.5	12.78	36.86	A₁	0.9563
755.9	13.23	0.0374	B₁	0.9563
740.2	13.51	0	A₂	0.9563
707.9	14.13	3.333	B₂	0.9563
692.3	14.44	0.459	B₁	0.9563
673.2	14.85	0	A₂	0.9563
652.4	15.33	0.2098	A₁	0.9563
645	15.5	3.994	B₂	0.9563
607.3	16.47	50.19	A₁	0.9563
605.9	16.5	0.6231	B₁	0.9563
598.7	16.7	0	A₂	0.9563
565.7	17.68	0.8243	A₁	0.9563
562.5	17.78	28.36	B₂	0.9563
557.3	17.94	0.6228	B₁	0.9563
549.5	18.2	127.2	B₂	0.9563
549.1	18.21	15.02	A₁	0.9563
522.5	19.14	8.327	B₂	0.9563
507.3	19.71	0	A₂	0.9563
489.7	20.42	0.6602	A₁	0.9563
485.6	20.59	0.1207	B₁	0.9563
459.7	21.75	0.015	B₁	0.9563
458.7	21.8	0.0094	B₂	0.9563
456.3	21.92	102.7	A₁	0.9563
455.7	21.94	0	A₂	0.9563
450.2	22.21	9.53	B₂	0.9563
414.3	24.14	8.489	A₁	0.9563
397	25.19	0	A₂	0.9563
389.2	25.7	0.0094	B₁	0.9563
362.4	27.59	0	A₂	0.9563
351.2	28.47	0.009	B₂	0.9563
348	28.74	0.1861	B₁	0.9563
330.1	30.3	0	A₂	0.9563
282.8	35.36	0.2464	A₁	0.9563
275.9	36.24	0.0453	B₁	0.9563
258.6	38.66	0.3037	B₂	0.9563
208.7	47.92	0	A₂	0.9563
170.6	58.62	0.1848	B₁	0.9563
138.1	72.42	0.1561	A₁	0.9563
134.5	74.32	0.0263	B₁	0.9563
120.9	82.74	0	A₂	0.9563
79.18	126.3	0	A₂	0.9563
36.09	277.1	0.0212	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