NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3058	3.27	0.0162	A₁	0.9595
3057	3.271	79.76	B₁	0.9595
3039	3.291	0	A₂	0.9595
3038	3.291	37.65	B₂	0.9595
2959	3.38	43.75	A₁	0.9595
2958	3.38	68.01	B₂	0.9595
2944	3.396	41.66	A₁	0.9595
2944	3.397	80.95	B₂	0.9595
2940	3.402	73.73	B₁	0.9595
2940	3.402	0	A₂	0.9595
2913	3.433	26.11	A₁	0.9595
2913	3.433	20.39	B₂	0.9595
2876	3.478	56.72	A₁	0.9595
2875	3.478	41.81	B₂	0.9595
2873	3.48	0	A₂	0.9595
2873	3.481	19.85	B₁	0.9595
1581	6.326	0	A₂	0.9523
1580	6.331	20.71	B₂	0.9523
1573	6.355	0.0023	A₁	0.9523
1499	6.672	3.001	B₁	0.9523
1473	6.789	2.763	B₂	0.9523
1473	6.789	3.074	A₁	0.9523
1467	6.818	0.2734	B₂	0.9523
1465	6.824	7.509	A₁	0.9523
1461	6.843	0	A₂	0.9523
1452	6.886	4.505	B₁	0.9523
1441	6.941	0	A₂	0.9523
1393	7.179	0.1897	A₁	0.9523
1390	7.197	21.32	B₂	0.9523
1359	7.358	2.276	B₁	0.9523
1348	7.419	0	A₂	0.9523
1329	7.523	3.665	B₂	0.9523
1328	7.533	0.0943	B₁	0.9523
1327	7.534	0.2283	A₁	0.9523
1318	7.59	0	A₂	0.9523
1304	7.671	0.6379	A₁	0.9523
1298	7.705	11.11	B₁	0.9523
1267	7.895	27.33	B₂	0.9523
1249	8.008	0.1038	A₁	0.9523
1236	8.09	0.6647	B₂	0.9523
1220	8.195	0.7816	B₁	0.9523
1216	8.223	0	A₂	0.9523
1190	8.401	0	A₂	0.9523
1159	8.624	0.0324	B₁	0.9523
1148	8.709	0.6333	A₁	0.9523
1144	8.74	0	A₂	0.9523
1144	8.742	0.2919	B₁	0.9523
1130	8.853	4.968	B₁	0.9523
1119	8.936	0	A₂	0.9523
1109	9.018	0.0493	A₁	0.9523
1062	9.413	3.362	B₂	0.9563
1059	9.441	0.8026	A₁	0.9523
1020	9.804	0	A₂	0.9563
1015	9.851	0.0167	B₁	0.9563
977.3	10.23	3.588	B₂	0.9563
940.7	10.63	0.0353	B₂	0.9563
940.7	10.63	0	A₂	0.9563
912.8	10.96	8.82	B₁	0.9563
886.6	11.28	0.0031	B₂	0.9563
876.5	11.41	0.1324	A₁	0.9563
872.6	11.46	0.1922	B₁	0.9563
867.6	11.53	5.375	A₁	0.9563
859.4	11.64	0	A₂	0.9563
830.8	12.04	42.46	A₁	0.9563
816.3	12.25	0.1695	B₂	0.9563
803.7	12.44	0.846	B₁	0.9563
799.5	12.51	0.3107	B₂	0.9563
717	13.95	2.025	B₂	0.9563
700.9	14.27	0	A₂	0.9563
669.1	14.95	4.612	A₁	0.9563
630.9	15.85	0	A₂	0.9563
568.2	17.6	0.0758	A₁	0.9563
558.4	17.91	0.0005	B₂	0.9563
532.4	18.78	0.4019	B₁	0.9563
521.5	19.18	0.7224	A₁	0.9563
471	21.23	0.2122	B₂	0.9563
463.4	21.58	0	A₂	0.9563
457.4	21.86	1.258	B₂	0.9563
457.1	21.87	0.4359	B₁	0.9563
426	23.48	0	A₂	0.9563
392.2	25.5	0.0681	A₁	0.9563
347.7	28.76	0.1543	B₂	0.9563
326.5	30.63	0	A₂	0.9563
319.8	31.27	0.8205	B₁	0.9563
286.4	34.91	2.152	A₁	0.9563
211.3	47.33	0.2353	B₂	0.9563
177.4	56.38	2.648	A₁	0.9563
128.4	77.87	0.3498	B₁	0.9563
95.72	104.5	1.106	A₁	0.9563
84.25	118.7	0	A₂	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