NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3112	3.213	36.7	A₁	0.9595
3105	3.221	15.8	A₁	0.9595
3105	3.221	53.7	B₂	0.9595
3093	3.233	0.0003	B₂	0.9595
3084	3.243	41.1	A₁	0.9595
3082	3.245	10.3	A₁	0.9595
3080	3.246	0.259	B₂	0.9595
3074	3.253	31.4	A₁	0.9595
3072	3.255	57.1	B₂	0.9595
3068	3.26	26.3	B₂	0.9595
3059	3.269	1.78	A₁	0.9595
3058	3.27	0.935	B₂	0.9595
3052	3.276	0.0272	A₁	0.9595
3048	3.281	5.16	B₂	0.9595
1607	6.224	0.451	B₂	0.9523
1589	6.293	0.62	B₂	0.9523
1584	6.312	0.0076	A₁	0.9523
1578	6.339	1.71	B₂	0.9523
1556	6.427	0.001	B₂	0.9523
1543	6.479	0.0004	A₁	0.9523
1542	6.484	0.251	A₁	0.9523
1496	6.684	18.9	A₁	0.9523
1484	6.739	21.2	B₂	0.9523
1468	6.814	1.07	A₁	0.9523
1447	6.909	8.82	B₂	0.9523
1437	6.961	8.86	A₁	0.9523
1429	6.996	5.1	B₂	0.9523
1421	7.036	14	A₁	0.9523
1378	7.257	0.722	A₁	0.9523
1341	7.455	3.48	A₁	0.9523
1338	7.473	2.29	B₂	0.9523
1317	7.596	0.42	B₂	0.9523
1310	7.635	0.197	A₁	0.9523
1299	7.697	1.43	A₁	0.9523
1296	7.715	1.59	B₂	0.9523
1284	7.787	1.28	B₂	0.9523
1250	8	4.96	A₁	0.9523
1236	8.088	0.0109	A₁	0.9523
1232	8.117	7	B₂	0.9523
1202	8.32	0.86	B₂	0.9523
1198	8.346	1.48	A₁	0.9523
1183	8.452	1.8	A₁	0.9523
1178	8.49	0.595	B₂	0.9523
1166	8.574	0.738	A₁	0.9523
1135	8.81	1.53	B₂	0.9523
1122	8.909	0.0315	B₂	0.9523
1099	9.102	0.138	A₁	0.9523
1060	9.436	1.35	A₁	0.9563
1052	9.506	4.15	B₂	0.9563
1021	9.795	1.78	A₁	0.9563
1006	9.937	0.782	A₁	0.9563
1002	9.98	1.3	B₂	0.9563
986.9	10.13	0	A₂	0.9563
982.4	10.18	0.0255	B₁	0.9563
978.5	10.22	0	A₂	0.9563
958.3	10.44	0.127	B₂	0.9563
953.4	10.49	4.4	B₁	0.9563
939.6	10.64	2.08	B₁	0.9563
931.1	10.74	0	A₂	0.9563
894.1	11.18	0	A₂	0.9563
885.7	11.29	1.11	B₂	0.9563
872.4	11.46	39.4	B₁	0.9563
862.7	11.59	0	A₂	0.9563
853	11.72	3.23	B₁	0.9563
841.9	11.88	0	A₂	0.9563
807	12.39	0.18	A₁	0.9563
771.9	12.96	0	A₂	0.9563
761.6	13.13	0	A₂	0.9563
760.2	13.15	0.014	A₁	0.9563
759	13.17	117	B₁	0.9563
747.2	13.38	0	A₂	0.9563
741.6	13.48	0.511	B₁	0.9563
713.6	14.01	36.6	B₁	0.9563
700.2	14.28	0.869	A₁	0.9563
683.1	14.64	0	A₂	0.9563
682.7	14.65	0.317	B₂	0.9563
637.2	15.69	0.337	A₁	0.9563
628.8	15.9	3.94	B₂	0.9563
595.9	16.78	0.307	B₂	0.9563
580.5	17.23	9.39	A₁	0.9563
560	17.86	0	A₂	0.9563
546.9	18.29	4.89	B₁	0.9563
544.3	18.37	0.0771	B₂	0.9563
541.8	18.46	0	A₂	0.9563
464.4	21.53	9.99	B₁	0.9563
449.5	22.25	0.1	B₂	0.9563
444.1	22.52	0	A₂	0.9563
422.4	23.68	0.792	B₁	0.9563
410.7	24.35	0.718	B₁	0.9563
403	24.81	0.292	A₁	0.9563
329.1	30.38	0.207	A₁	0.9563
314.2	31.83	0.552	B₂	0.9563
303.8	32.92	0.381	B₁	0.9563
281.4	35.54	0	A₂	0.9563
240.5	41.58	0.109	A₁	0.9563
218.4	45.78	0	A₂	0.9563
163.4	61.19	0.153	B₁	0.9563
151.8	65.89	0.19	B₂	0.9563
89.15	112.2	0	A₂	0.9563
80.07	124.9	1.24	B₁	0.9563
38.02	263	0.0119	B₁	0.9563
33.66	297.1	0	A₂	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:

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