NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3128	3.197	0.2054	A₁	0.9597
3111	3.214	1.7	B₂	0.9597
3110	3.215	1.586	A₁	0.9597
3106	3.22	4.179	B₂	0.9597
3103	3.223	0.1347	A₁	0.9597
3096	3.23	4.161	A₁	0.9597
3095	3.231	0.9349	B₂	0.9597
3094	3.232	0.0939	B₂	0.9597
3093	3.233	2.207	A₁	0.9597
3088	3.238	0.0101	A₁	0.9597
3088	3.238	0.1629	B₂	0.9597
3085	3.242	0.7458	A₁	0.9597
3085	3.242	1.123	B₂	0.9597
3080	3.247	0.1358	A₁	0.9597
1583	6.317	205	B₂	0.9691
1554	6.435	372	B₂	0.9691
1548	6.461	105.5	A₁	0.9691
1533	6.522	7.248	A₁	0.9691
1522	6.571	37.6	A₁	0.9691
1521	6.577	272.3	B₂	0.9691
1518	6.589	81.29	A₁	0.9691
1511	6.617	19.36	B₂	0.9691
1476	6.775	275.9	B₂	0.9691
1471	6.797	7.301	A₁	0.9691
1444	6.924	44.46	B₂	0.9691
1430	6.993	53.22	B₂	0.9691
1424	7.024	0.3439	A₁	0.9691
1422	7.03	12.89	B₂	0.9691
1417	7.055	0.0307	A₁	0.9691
1364	7.33	4.315	A₁	0.9691
1355	7.379	72.14	B₂	0.9691
1348	7.416	0.0217	A₁	0.9691
1347	7.427	114.3	B₂	0.9691
1292	7.738	0.1764	A₁	0.9691
1283	7.794	27.61	B₂	0.9691
1259	7.941	24.87	A₁	0.9691
1256	7.959	270.4	B₂	0.9691
1244	8.038	97.8	B₂	0.9691
1238	8.077	59.82	A₁	0.9691
1204	8.302	316.6	B₂	0.9691
1202	8.318	34.2	A₁	0.9691
1190	8.406	44.68	B₂	0.9691
1176	8.504	2.07	A₁	0.9691
1154	8.664	324.6	B₂	0.9691
1134	8.816	2.071	A₁	0.9691
1130	8.849	52.68	B₂	0.9691
1097	9.115	5.996	A₁	0.9691
1091	9.163	11.07	B₂	0.9691
1054	9.486	3.181	A₁	0.9794
1043	9.583	99.73	B₂	0.9794
1010	9.9	0.1063	B₁	0.9794
1010	9.901	0	A₂	0.9794
988.3	10.12	0.4048	B₁	0.9794
985.1	10.15	0	A₂	0.9794
981.4	10.19	22.26	A₁	0.9794
967.9	10.33	4.536	B₁	0.9794
964.9	10.36	0	A₂	0.9794
958.9	10.43	12.41	B₂	0.9794
914.8	10.93	38.29	B₁	0.9794
885.9	11.29	8.871	B₁	0.9794
885.5	11.29	0	A₂	0.9794
878.7	11.38	4.301	B₁	0.9794
876.6	11.41	0.8493	B₂	0.9794
848.9	11.78	7.434	A₁	0.9794
842.1	11.87	0	A₂	0.9794
822.5	12.16	35.13	B₁	0.9794
771.8	12.96	0.0052	A₁	0.9794
762	13.12	0.3179	B₂	0.9794
761	13.14	57.27	B₁	0.9794
759.5	13.17	0	A₂	0.9794
755.2	13.24	0	A₂	0.9794
743.6	13.45	2.409	B₁	0.9794
708.5	14.11	7.385	B₂	0.9794
698.8	14.31	4.263	A₁	0.9794
688.3	14.53	24.01	B₁	0.9794
645.1	15.5	0	A₂	0.9794
632	15.82	0.963	A₁	0.9794
568.9	17.58	126.3	B₂	0.9794
560.5	17.84	1.876	A₁	0.9794
514.6	19.43	0	B₂	0.9794
508.1	19.68	1.502	A₁	0.9794
504.8	19.81	0	A₂	0.9794
499.8	20.01	0.0482	B₁	0.9794
480.3	20.82	2.649	B₂	0.9794
476.1	21	0	A₂	0.9794
464.9	21.51	2.025	B₁	0.9794
420.6	23.78	2.49	B₂	0.9794
402.8	24.82	16.67	B₁	0.9794
396.9	25.19	0.083	A₁	0.9794
392.9	25.45	0.2399	B₁	0.9794
384	26.04	0	A₂	0.9794
291.9	34.26	0.8764	A₁	0.9794
291.3	34.33	0	A₂	0.9794
257.8	38.79	4.46	B₁	0.9794
242.6	41.22	6.055	B₂	0.9794
197.5	50.65	0	A₂	0.9794
174.8	57.21	0.3016	B₁	0.9794
113.3	88.29	0.0285	A₁	0.9794
113.2	88.37	3.773	B₁	0.9794
100.6	99.41	0	A₂	0.9794
50.6	197.6	1.503	B₁	0.9794
35.88	278.7	0	A₂	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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