NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3108	3.217	22.87	A₁	0.9595
3106	3.22	54.62	B₂	0.9595
3092	3.234	4.588	A₁	0.9595
3088	3.238	1.241	B₂	0.9595
3075	3.252	0.0012	A₁	0.9595
3072	3.255	57.81	B₂	0.9595
3072	3.256	94.79	A₁	0.9595
3069	3.258	2.346	A₁	0.9595
3058	3.27	1.703	B₂	0.9595
3054	3.274	0.9162	B₂	0.9595
3054	3.275	4.194	A₁	0.9595
3048	3.281	2.186	B₂	0.9595
1606	6.229	1.009	A₁	0.9523
1588	6.296	0.0951	B₂	0.9523
1580	6.331	13.01	B₂	0.9523
1571	6.364	0.7374	A₁	0.9523
1557	6.421	2.33	B₂	0.9523
1547	6.465	0.024	A₁	0.9523
1502	6.656	4.034	A₁	0.9523
1490	6.713	0.2032	B₂	0.9523
1463	6.834	0.0292	B₂	0.9523
1457	6.865	18.95	A₁	0.9523
1431	6.99	9.16	A₁	0.9523
1423	7.029	0.9206	B₂	0.9523
1398	7.155	14.83	B₂	0.9523
1386	7.214	1.475	A₁	0.9523
1344	7.439	0.4202	B₂	0.9523
1316	7.599	2.524	A₁	0.9523
1309	7.638	4.465	A₁	0.9523
1306	7.655	4.107	B₂	0.9523
1289	7.757	0.1729	A₁	0.9523
1268	7.887	1.734	B₂	0.9523
1244	8.039	0.585	A₁	0.9523
1241	8.061	0.2333	B₂	0.9523
1207	8.285	0.025	A₁	0.9523
1199	8.338	0.9081	B₂	0.9523
1196	8.361	4.083	A₁	0.9523
1176	8.5	0.0333	A₁	0.9523
1156	8.651	2.053	A₁	0.9523
1153	8.672	2.052	B₂	0.9523
1102	9.078	2.982	B₂	0.9523
1080	9.256	0.2233	A₁	0.9523
1071	9.34	0.7781	B₂	0.9523
1063	9.404	0.6039	A₁	0.9523
1035	9.662	3.382	A₁	0.9563
996.8	10.03	0.3671	B₂	0.9563
982.5	10.18	0	A₂	0.9563
978.4	10.22	0	A₂	0.9563
971.5	10.29	1.787	B₁	0.9563
964.2	10.37	0	A₂	0.9563
945.1	10.58	0.9583	B₂	0.9563
937.1	10.67	0.2161	B₁	0.9563
897	11.15	6.454	B₁	0.9563
890.4	11.23	0	A₂	0.9563
868.4	11.52	0.2076	A₁	0.9563
858.4	11.65	0	A₂	0.9563
830.4	12.04	68.54	B₁	0.9563
821.3	12.18	0	A₂	0.9563
778.5	12.85	0.1262	A₁	0.9563
774.8	12.91	1.753	B₂	0.9563
770.5	12.98	8.434	B₁	0.9563
766.1	13.05	0	A₂	0.9563
749.2	13.35	92.5	B₁	0.9563
735.8	13.59	0	A₂	0.9563
711.9	14.05	0.0332	B₂	0.9563
702.4	14.24	6.643	B₁	0.9563
650.1	15.38	3.356	A₁	0.9563
642.8	15.56	0	A₂	0.9563
620.2	16.12	0.0079	B₂	0.9563
568.1	17.6	6.476	B₁	0.9563
565.8	17.68	0	A₂	0.9563
562.4	17.78	0.3828	B₂	0.9563
556.3	17.98	4.784	A₁	0.9563
526.5	18.99	0	A₂	0.9563
506.5	19.74	1.079	B₂	0.9563
489.1	20.44	0.5726	B₁	0.9563
449.5	22.25	0.4517	A₁	0.9563
427	23.42	0.7218	B₁	0.9563
421.9	23.7	0	A₂	0.9563
403.8	24.76	0.002	B₂	0.9563
379.2	26.37	0.7942	A₁	0.9563
335.5	29.81	0.2762	A₁	0.9563
286.6	34.89	0	A₂	0.9563
275.3	36.33	0.5194	B₁	0.9563
250.8	39.87	0.2982	B₂	0.9563
218.8	45.7	1.782	B₁	0.9563
158	63.29	0	A₂	0.9563
124.4	80.36	2.659	B₁	0.9563
76.55	130.6	0	A₂	0.9563
48.92	204.4	0.0049	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:

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