NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3046	3.283	50.03	A₁	0.9595
3045	3.285	324.6	E₁	0.9595
3045	3.285	324.6	E₁	0.9595
3044	3.285	0	E₂	0.9595
3044	3.285	0	E₂	0.9595
3026	3.305	0	E₂	0.9595
3026	3.305	0	E₂	0.9595
3025	3.306	88.42	E₁	0.9595
3025	3.306	88.42	E₁	0.9595
3024	3.306	8.741	A₁	0.9595
3021	3.311	0	A₂	0.9595
3020	3.311	0.3953	E₁	0.9595
3020	3.311	0.3946	E₁	0.9595
3020	3.312	0	E₂	0.9595
3020	3.312	0	E₂	0.9595
1580	6.331	1.651	A₁	0.9523
1570	6.371	15.36	E₁	0.9523
1570	6.371	15.36	E₁	0.9523
1565	6.39	0	E₂	0.9523
1565	6.39	0	E₂	0.9523
1543	6.482	1.277	E₁	0.9523
1543	6.482	1.278	E₁	0.9523
1542	6.485	0	A₂	0.9523
1523	6.566	0	E₂	0.9523
1523	6.566	0	E₂	0.9523
1522	6.57	8.202	A₁	0.9523
1500	6.665	19.56	E₁	0.9523
1500	6.665	19.56	E₁	0.9523
1492	6.703	0	E₂	0.9523
1492	6.703	0	E₂	0.9523
1462	6.84	0	E₂	0.9523
1462	6.84	0	E₂	0.9523
1440	6.946	0	E₂	0.9523
1440	6.946	0	E₂	0.9523
1434	6.974	7.887	E₁	0.9523
1434	6.974	7.887	E₁	0.9523
1408	7.101	6.539	E₁	0.9523
1408	7.101	6.539	E₁	0.9523
1405	7.12	0	A₂	0.9523
1401	7.139	0	A₂	0.9523
1368	7.311	0	E₂	0.9523
1368	7.311	0	E₂	0.9523
1365	7.323	0.987	A₁	0.9523
1351	7.401	0	A₂	0.9523
1343	7.445	48.9	E₁	0.9523
1343	7.445	48.91	E₁	0.9523
1336	7.487	0	E₂	0.9523
1336	7.487	0	E₂	0.9523
1332	7.508	39.75	E₁	0.9523
1332	7.508	39.75	E₁	0.9523
1327	7.535	13.43	A₁	0.9523
1316	7.601	12.7	E₁	0.9523
1316	7.601	12.7	E₁	0.9523
1295	7.725	0	E₂	0.9523
1295	7.725	0	E₂	0.9523
1286	7.777	10.04	E₁	0.9523
1286	7.777	10.04	E₁	0.9523
1278	7.826	0	E₂	0.9523
1278	7.826	0	E₂	0.9523
1231	8.127	24.46	A₁	0.9523
1230	8.131	7.792	E₁	0.9523
1230	8.131	7.793	E₁	0.9523
1216	8.225	0	E₂	0.9523
1216	8.225	0	E₂	0.9523
1196	8.361	7.4	A₁	0.9523
1193	8.382	0	A₂	0.9523
1178	8.489	0	E₂	0.9523
1178	8.489	0	E₂	0.9523
1176	8.501	11.33	E₁	0.9523
1176	8.501	11.33	E₁	0.9523
1150	8.692	0	E₂	0.9523
1150	8.692	0	E₂	0.9523
1148	8.712	4.563	E₁	0.9523
1148	8.712	4.563	E₁	0.9523
1122	8.91	0.0243	A₁	0.9523
1080	9.26	0	E₂	0.9523
1080	9.26	0	E₂	0.9523
1073	9.315	0	A₂	0.9523
1030	9.704	0.1155	E₁	0.9563
1030	9.704	0.1156	E₁	0.9563
988.2	10.12	6.155	E₁	0.9563
988.2	10.12	6.155	E₁	0.9563
964.1	10.37	0	E₂	0.9563
964.1	10.37	0	E₂	0.9563
949.1	10.54	0	E₂	0.9563
949.1	10.54	0	E₂	0.9563
947.4	10.56	5.261	E₁	0.9563
947.4	10.56	5.261	E₁	0.9563
946.4	10.57	0	A₂	0.9563
870.8	11.48	0.4204	A₁	0.9563
858.7	11.65	117.9	A₁	0.9563
853.7	11.71	0.0001	E₂	0.9563
853.7	11.71	0.0001	E₂	0.9563
853.6	11.71	55.19	E₁	0.9563
853.6	11.71	55.19	E₁	0.9563
845.2	11.83	0	A₂	0.9563
835.2	11.97	0	E₂	0.9563
835.2	11.97	0	E₂	0.9563
825.1	12.12	1.365	E₁	0.9563
825.1	12.12	1.365	E₁	0.9563
796.4	12.56	0	E₂	0.9563
796.4	12.56	0	E₂	0.9563
783.1	12.77	0	E₂	0.9563
783.1	12.77	0	E₂	0.9563
772.4	12.95	2.929	E₁	0.9563
772.4	12.95	2.929	E₁	0.9563
771.4	12.96	0	E₂	0.9563
771.4	12.96	0	E₂	0.9563
763	13.11	1.282	E₁	0.9563
763	13.11	1.282	E₁	0.9563
761.1	13.14	14.21	A₁	0.9563
752.6	13.29	0	A₂	0.9563
739.4	13.52	0	A₂	0.9563
715.1	13.98	3.418	A₁	0.9563
705	14.18	0	E₂	0.9563
705	14.18	0	E₂	0.9563
697.3	14.34	0	E₂	0.9563
697.3	14.34	0	E₂	0.9563
672.2	14.88	0.8492	E₁	0.9563
672.2	14.88	0.8495	E₁	0.9563
654.3	15.28	4.136	E₁	0.9563
654.3	15.28	4.136	E₁	0.9563
623.1	16.05	0.144	E₁	0.9563
623.1	16.05	0.1439	E₁	0.9563
620.3	16.12	0.0014	A₁	0.9563
607.7	16.46	8.351	E₁	0.9563
607.7	16.46	8.351	E₁	0.9563
605.5	16.52	0	E₂	0.9563
605.5	16.52	0	E₂	0.9563
582.7	17.16	0	E₂	0.9563
582.7	17.16	0	E₂	0.9563
573.1	17.45	15.34	A₁	0.9563
567	17.64	0	A₂	0.9563
562.6	17.77	1.741	E₁	0.9563
562.6	17.77	1.741	E₁	0.9563
558.1	17.92	0	E₂	0.9563
558.1	17.92	0	E₂	0.9563
526.9	18.98	0	A₂	0.9563
523.9	19.09	4.447	E₁	0.9563
523.9	19.09	4.447	E₁	0.9563
483.8	20.67	0	A₂	0.9563
480.2	20.82	0.0873	E₁	0.9563
480.2	20.82	0.0873	E₁	0.9563
464.4	21.53	0	E₂	0.9563
464.4	21.53	0	E₂	0.9563
448.7	22.29	0	E₂	0.9563
448.7	22.29	0	E₂	0.9563
417.2	23.97	1.172	A₁	0.9563
409.7	24.41	0	E₂	0.9563
409.7	24.41	0	E₂	0.9563
397	25.19	2.207	E₁	0.9563
397	25.19	2.207	E₁	0.9563
368.3	27.15	0	E₂	0.9563
368.3	27.15	0	E₂	0.9563
359.9	27.78	0.8795	E₁	0.9563
359.9	27.78	0.8794	E₁	0.9563
313.9	31.85	0	A₂	0.9563
309.9	32.27	0	E₂	0.9563
309.9	32.27	0	E₂	0.9563
308.3	32.43	0.5524	A₁	0.9563
298.9	33.46	12.84	E₁	0.9563
298.9	33.46	12.84	E₁	0.9563
254.6	39.27	1.331	A₁	0.9563
254.2	39.33	0	E₂	0.9563
254.2	39.33	0	E₂	0.9563
222.7	44.9	0.5166	E₁	0.9563
222.7	44.9	0.5165	E₁	0.9563
166.9	59.91	0.0091	E₁	0.9563
166.9	59.91	0.0091	E₁	0.9563
129.2	77.39	0	E₂	0.9563
129.2	77.39	0	E₂	0.9563
129.1	77.44	2.108	A₁	0.9563
63.24	158.1	0	E₂	0.9563
63.24	158.1	0	E₂	0.9563

Vibrations

Note(s):

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

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