NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3128	3.197	7.667	A₁	0.9595
3127	3.198	12.89	B₂	0.9595
3112	3.213	6.595	A₁	0.9595
3109	3.216	0.0388	B₂	0.9595
3101	3.224	0.1026	A₁	0.9595
3100	3.226	5.961	B₂	0.9595
3095	3.231	4.275	A₁	0.9595
3093	3.233	5.34	A₁	0.9595
3085	3.241	0.3309	B₂	0.9595
3082	3.244	0.148	B₂	0.9595
3082	3.245	0.539	A₁	0.9595
3077	3.25	0.0026	B₂	0.9595
1576	6.345	29.91	A₁	0.9523
1575	6.349	0.6818	B₂	0.9523
1533	6.523	15.38	B₂	0.9523
1529	6.539	119.4	A₁	0.9523
1523	6.568	109.3	A₁	0.9523
1495	6.691	13.38	B₂	0.9523
1483	6.743	9.974	A₁	0.9523
1480	6.756	9.77	B₂	0.9523
1470	6.803	3.546	B₂	0.9523
1431	6.986	0.5757	A₁	0.9523
1431	6.988	1.399	B₂	0.9523
1427	7.008	43.37	A₁	0.9523
1400	7.144	42.06	B₂	0.9523
1382	7.238	53.92	A₁	0.9523
1339	7.469	50.3	A₁	0.9523
1334	7.497	8.099	B₂	0.9523
1320	7.574	73.58	A₁	0.9523
1305	7.663	181.6	A₁	0.9523
1294	7.727	91.94	B₂	0.9523
1261	7.931	48.93	B₂	0.9523
1247	8.02	1.3	A₁	0.9523
1222	8.181	0.3945	B₂	0.9523
1220	8.195	5.423	A₁	0.9523
1203	8.311	15.7	A₁	0.9523
1199	8.339	87.48	B₂	0.9523
1184	8.447	6.314	A₁	0.9523
1155	8.655	0.268	B₂	0.9523
1151	8.689	6.082	A₁	0.9523
1106	9.038	9.376	B₂	0.9523
1081	9.247	2.078	A₁	0.9523
1067	9.368	6.098	B₂	0.9523
1051	9.516	1.403	A₁	0.9563
1027	9.739	4.339	A₁	0.9563
1010	9.9	0	A₂	0.9563
1002	9.985	0	A₂	0.9563
998.3	10.02	0.0018	B₁	0.9563
985.2	10.15	30.98	B₂	0.9563
983	10.17	0	A₂	0.9563
962.7	10.39	0.2499	B₁	0.9563
943.6	10.6	13.74	B₂	0.9563
925	10.81	6.186	B₁	0.9563
920.5	10.86	0	A₂	0.9563
866.9	11.53	22.95	A₁	0.9563
863.6	11.58	0	A₂	0.9563
845.7	11.82	61.53	B₁	0.9563
816.8	12.24	0	A₂	0.9563
785.1	12.74	0.1851	B₁	0.9563
775.1	12.9	7.254	A₁	0.9563
759.9	13.16	21.59	B₂	0.9563
755.9	13.23	102.7	B₁	0.9563
747.5	13.38	0	A₂	0.9563
739.3	13.53	0	A₂	0.9563
702.4	14.24	16.07	B₂	0.9563
677.4	14.76	23.09	B₁	0.9563
642.8	15.56	14.73	A₁	0.9563
625.9	15.98	0	A₂	0.9563
611.7	16.35	1.387	B₂	0.9563
564.9	17.7	9.242	B₁	0.9563
559.2	17.88	0.4808	B₂	0.9563
548.5	18.23	0.9422	A₁	0.9563
532.3	18.79	0	A₂	0.9563
501.5	19.94	1.951	B₂	0.9563
497.4	20.1	0	A₂	0.9563
467.3	21.4	1.059	B₁	0.9563
448.2	22.31	1.202	A₁	0.9563
420	23.81	0.0029	B₁	0.9563
408.6	24.47	0	A₂	0.9563
395.2	25.3	2.119	B₂	0.9563
379.3	26.36	0.4403	A₁	0.9563
335	29.85	0.2837	A₁	0.9563
277	36.11	0	A₂	0.9563
260	38.46	0.5983	B₁	0.9563
245.5	40.74	4.003	B₂	0.9563
212.5	47.05	2.941	B₁	0.9563
151.2	66.15	0	A₂	0.9563
121.5	82.33	6.34	B₁	0.9563
74.14	134.9	0	A₂	0.9563
55.02	181.8	0.0023	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