NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3111	3.214	30.42	A₁	0.9595
3106	3.22	7.256	B₂	0.9595
3082	3.244	6.736	A₁	0.9595
3081	3.246	11.82	B₂	0.9595
3072	3.255	20.29	A₁	0.9595
3071	3.256	86.89	B₂	0.9595
3068	3.26	53.59	A₁	0.9595
3066	3.261	3.942	B₂	0.9595
3050	3.279	10.01	A₁	0.9595
3050	3.279	11.07	B₂	0.9595
3047	3.282	15.95	A₁	0.9595
3045	3.284	3.131	B₂	0.9595
1629	6.137	31.5	A₁	0.9523
1579	6.334	5.52	B₂	0.9523
1577	6.34	49.91	A₁	0.9523
1557	6.421	8.364	A₁	0.9523
1555	6.432	19.6	B₂	0.9523
1515	6.599	27.69	B₂	0.9523
1510	6.621	12.83	A₁	0.9523
1486	6.73	18.77	B₂	0.9523
1471	6.799	13.76	A₁	0.9523
1459	6.853	7.315	B₂	0.9523
1423	7.027	0.3257	B₂	0.9523
1422	7.034	4.808	A₁	0.9523
1415	7.069	2.76	A₁	0.9523
1407	7.105	8.258	A₁	0.9523
1394	7.172	2.719	B₂	0.9523
1377	7.261	0.7934	A₁	0.9523
1374	7.279	1.106	B₂	0.9523
1335	7.493	10.02	A₁	0.9523
1331	7.512	19.88	B₂	0.9523
1315	7.603	0.065	B₂	0.9523
1310	7.632	23.14	A₁	0.9523
1300	7.691	147.5	B₂	0.9523
1287	7.77	51.98	A₁	0.9523
1235	8.094	0.1662	B₂	0.9523
1229	8.134	1.829	A₁	0.9523
1212	8.25	1.747	A₁	0.9523
1210	8.261	14.9	B₂	0.9523
1207	8.285	3.403	A₁	0.9523
1199	8.343	22	B₂	0.9523
1154	8.668	61.35	B₂	0.9523
1152	8.68	3.57	B₂	0.9523
1152	8.682	0.5614	A₁	0.9523
1145	8.737	0	A₁	0.9523
1140	8.774	15.84	B₂	0.9523
1120	8.926	1.384	A₁	0.9523
1097	9.119	0.0166	B₂	0.9523
1009	9.907	0.2409	A₁	0.9563
979.9	10.2	1.524	B₂	0.9563
970.5	10.3	8.344	A₁	0.9563
966.8	10.34	0.2572	B₁	0.9563
951.7	10.51	0	A₂	0.9563
943.2	10.6	0.9216	B₁	0.9563
934.8	10.7	0	A₂	0.9563
923.4	10.83	2.816	B₂	0.9563
923	10.83	0.1055	B₁	0.9563
918.3	10.89	0	A₂	0.9563
844.9	11.84	136.1	B₁	0.9563
825.8	12.11	0	A₂	0.9563
810.4	12.34	2.454	B₁	0.9563
799.4	12.51	25.56	B₁	0.9563
798.5	12.52	0.6786	B₂	0.9563
786	12.72	0	A₂	0.9563
783.4	12.76	6.22	A₁	0.9563
776.9	12.87	3.34	B₂	0.9563
766.8	13.04	0.1765	A₁	0.9563
763.1	13.1	15.44	B₁	0.9563
755.7	13.23	0	A₂	0.9563
744.1	13.44	0.1104	B₁	0.9563
738.5	13.54	0	A₂	0.9563
684.7	14.61	0.3351	A₁	0.9563
676.9	14.77	0.5674	B₂	0.9563
669.4	14.94	0.2967	A₁	0.9563
650	15.39	0	A₂	0.9563
646	15.48	0.0239	B₂	0.9563
630.5	15.86	0.3198	B₁	0.9563
617.2	16.2	0.0048	B₁	0.9563
547.9	18.25	0.8715	A₁	0.9563
538.1	18.59	3.523	B₁	0.9563
537.7	18.6	0	A₂	0.9563
511	19.57	34.09	B₁	0.9563
503.9	19.84	0	A₂	0.9563
494.5	20.22	0.3442	A₁	0.9563
487.7	20.5	0.3703	B₂	0.9563
468.1	21.36	3.485	B₂	0.9563
467	21.41	0.2481	A₁	0.9563
443.8	22.53	0	A₂	0.9563
427.8	23.37	1.714	B₁	0.9563
380.3	26.29	4.096	A₁	0.9563
374.9	26.67	11.6	B₂	0.9563
363	27.55	0.181	A₁	0.9563
356.5	28.05	0.2047	B₂	0.9563
295.4	33.85	0	A₂	0.9563
284.1	35.19	0.0038	B₁	0.9563
270.1	37.03	0	A₂	0.9563
263.9	37.89	1.6	B₁	0.9563
219.5	45.56	0.003	B₁	0.9563
148	67.59	0	A₂	0.9563
124.9	80.04	6.125	B₁	0.9563
88.08	113.5	0.2582	B₁	0.9563
80.69	123.9	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq geom=check guess=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