NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3108	3.217	22.9	A₁	0.9595
3106	3.22	54.6	B₂	0.9595
3092	3.234	4.59	A₁	0.9595
3088	3.238	1.24	B₂	0.9595
3075	3.252	0.0012	A₁	0.9595
3072	3.255	57.8	B₂	0.9595
3072	3.256	94.8	A₁	0.9595
3069	3.258	2.35	A₁	0.9595
3058	3.27	1.7	B₂	0.9595
3054	3.274	0.916	B₂	0.9595
3054	3.275	4.19	A₁	0.9595
3048	3.281	2.19	B₂	0.9595
1606	6.229	1.01	A₁	0.9523
1588	6.296	0.0951	B₂	0.9523
1580	6.331	13	B₂	0.9523
1571	6.364	0.737	A₁	0.9523
1557	6.421	2.33	B₂	0.9523
1547	6.465	0.024	A₁	0.9523
1502	6.656	4.03	A₁	0.9523
1490	6.713	0.203	B₂	0.9523
1463	6.834	0.0292	B₂	0.9523
1457	6.865	19	A₁	0.9523
1431	6.99	9.16	A₁	0.9523
1423	7.029	0.921	B₂	0.9523
1398	7.155	14.8	B₂	0.9523
1386	7.214	1.48	A₁	0.9523
1344	7.439	0.42	B₂	0.9523
1316	7.599	2.52	A₁	0.9523
1309	7.638	4.47	A₁	0.9523
1306	7.655	4.11	B₂	0.9523
1289	7.757	0.173	A₁	0.9523
1268	7.887	1.73	B₂	0.9523
1244	8.039	0.585	A₁	0.9523
1241	8.061	0.233	B₂	0.9523
1207	8.285	0.025	A₁	0.9523
1199	8.338	0.908	B₂	0.9523
1196	8.361	4.08	A₁	0.9523
1176	8.5	0.0333	A₁	0.9523
1156	8.651	2.05	A₁	0.9523
1153	8.672	2.05	B₂	0.9523
1102	9.078	2.98	B₂	0.9523
1080	9.256	0.223	A₁	0.9523
1071	9.34	0.778	B₂	0.9523
1063	9.404	0.604	A₁	0.9523
1035	9.662	3.38	A₁	0.9563
996.8	10.03	0.367	B₂	0.9563
982.5	10.18	0	A₂	0.9563
978.4	10.22	0	A₂	0.9563
971.5	10.29	1.79	B₁	0.9563
964.2	10.37	0	A₂	0.9563
945.1	10.58	0.958	B₂	0.9563
937.1	10.67	0.216	B₁	0.9563
897	11.15	6.45	B₁	0.9563
890.4	11.23	0	A₂	0.9563
868.4	11.52	0.208	A₁	0.9563
858.4	11.65	0	A₂	0.9563
830.4	12.04	68.5	B₁	0.9563
821.3	12.18	0	A₂	0.9563
778.5	12.85	0.126	A₁	0.9563
774.8	12.91	1.75	B₂	0.9563
770.5	12.98	8.43	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	6.64	B₁	0.9563
650.1	15.38	3.36	A₁	0.9563
642.8	15.56	0	A₂	0.9563
620.2	16.12	0.0079	B₂	0.9563
568.1	17.6	6.48	B₁	0.9563
565.8	17.68	0	A₂	0.9563
562.4	17.78	0.383	B₂	0.9563
556.3	17.98	4.78	A₁	0.9563
526.5	18.99	0	A₂	0.9563
506.5	19.74	1.08	B₂	0.9563
489.1	20.44	0.573	B₁	0.9563
449.5	22.25	0.452	A₁	0.9563
427	23.42	0.722	B₁	0.9563
421.9	23.7	0	A₂	0.9563
403.8	24.76	0.002	B₂	0.9563
379.2	26.37	0.794	A₁	0.9563
335.5	29.81	0.276	A₁	0.9563
286.6	34.89	0	A₂	0.9563
275.3	36.33	0.519	B₁	0.9563
250.8	39.87	0.298	B₂	0.9563
218.8	45.7	1.78	B₁	0.9563
158	63.29	0	A₂	0.9563
124.4	80.36	2.66	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=

You are kindly asked to consider the following references for citation when using the database:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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