NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3130	3.195	5.096	A₁	0.9595
3107	3.219	26.87	B₂	0.9595
3106	3.219	8.022	A₁	0.9595
3098	3.227	12.91	B₂	0.9595
3096	3.23	4.338	A₁	0.9595
3092	3.234	7.782	A₁	0.9595
3092	3.234	14.65	B₂	0.9595
3084	3.242	2.069	B₂	0.9595
3083	3.243	0.622	A₁	0.9595
3078	3.249	2.705	B₂	0.9595
3078	3.249	0.0046	A₁	0.9595
3076	3.251	0.3321	A₁	0.9595
3075	3.252	0.3575	B₂	0.9595
3069	3.259	2.017	A₁	0.9595
1581	6.326	88.99	B₂	0.9523
1579	6.334	17.19	A₁	0.9523
1553	6.439	61.74	A₁	0.9523
1537	6.504	106.2	B₂	0.9523
1518	6.589	60.27	A₁	0.9523
1513	6.609	263.5	B₂	0.9523
1498	6.677	8.014	A₁	0.9523
1478	6.765	1.521	B₂	0.9523
1466	6.82	11.31	A₁	0.9523
1447	6.909	40.59	B₂	0.9523
1432	6.983	2.978	B₂	0.9523
1427	7.007	1.346	A₁	0.9523
1421	7.036	2.118	B₂	0.9523
1396	7.161	4.375	A₁	0.9523
1386	7.215	90.46	B₂	0.9523
1362	7.344	17.47	A₁	0.9523
1351	7.404	205.7	B₂	0.9523
1331	7.512	18.15	A₁	0.9523
1324	7.555	747.7	B₂	0.9523
1302	7.683	0.5809	A₁	0.9523
1289	7.761	0.2258	B₂	0.9523
1257	7.955	2.532	A₁	0.9523
1253	7.98	248.8	B₂	0.9523
1229	8.138	731.7	B₂	0.9523
1228	8.14	5.71	A₁	0.9523
1210	8.263	5.612	A₁	0.9523
1210	8.266	13.42	B₂	0.9523
1183	8.451	0.259	A₁	0.9523
1178	8.486	79.29	B₂	0.9523
1168	8.562	69.86	B₂	0.9523
1154	8.665	2.074	A₁	0.9523
1135	8.811	327.7	B₂	0.9523
1104	9.057	3.018	A₁	0.9523
1090	9.173	385	B₂	0.9523
1030	9.711	0.0474	A₁	0.9563
1020	9.801	0.2455	B₂	0.9563
1011	9.895	0.0186	B₁	0.9563
1010	9.899	0	A₂	0.9563
989.1	10.11	6.689	A₁	0.9563
988.9	10.11	0.6535	B₁	0.9563
985.4	10.15	0	A₂	0.9563
966	10.35	5.094	B₁	0.9563
963.7	10.38	0	A₂	0.9563
950.9	10.52	7.255	B₂	0.9563
913.8	10.94	44.01	B₁	0.9563
892.9	11.2	5.163	B₁	0.9563
882.6	11.33	25.49	B₂	0.9563
873.3	11.45	0	A₂	0.9563
872	11.47	3.018	B₁	0.9563
852.9	11.72	0.4996	A₁	0.9563
830.1	12.05	0	A₂	0.9563
817.6	12.23	70.07	B₁	0.9563
775.9	12.89	0	A₂	0.9563
775.3	12.9	0.0264	A₁	0.9563
766.8	13.04	3.658	B₂	0.9563
763.3	13.1	33.14	B₁	0.9563
750.5	13.32	0	A₂	0.9563
748.9	13.35	42.95	B₁	0.9563
705.8	14.17	0.1384	A₁	0.9563
699.9	14.29	7.228	B₂	0.9563
699.2	14.3	12.84	B₁	0.9563
657.7	15.2	0	A₂	0.9563
650.6	15.37	3.276	A₁	0.9563
594.1	16.83	20.63	B₂	0.9563
565	17.7	0.3323	A₁	0.9563
533.5	18.74	0	A₂	0.9563
527.7	18.95	1.562	B₁	0.9563
520.1	19.23	0.4192	A₁	0.9563
517.2	19.33	50.87	B₂	0.9563
498.3	20.07	0	A₂	0.9563
495	20.2	3.041	B₁	0.9563
487.3	20.52	47.87	B₂	0.9563
422	23.7	11.78	B₁	0.9563
406.7	24.59	43.1	B₂	0.9563
403.1	24.81	0.0875	A₁	0.9563
403	24.82	0	A₂	0.9563
399.6	25.02	4.022	B₁	0.9563
296.7	33.7	0.0529	A₁	0.9563
289.9	34.49	0	A₂	0.9563
270.3	37	5.143	B₁	0.9563
227.4	43.98	43.68	B₂	0.9563
204.9	48.8	0	A₂	0.9563
178.1	56.14	0.0398	B₁	0.9563
126.9	78.78	2.502	B₁	0.9563
112.8	88.66	0.0103	A₁	0.9563
100.9	99.07	0	A₂	0.9563
51.46	194.3	0.7475	B₁	0.9563
41.6	240.4	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G guess=check scfcyc=128 freq
# geom=(check,nodistanc ,noangle,nodihedral)

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