NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3118	3.208	0.3135	A₁	0.9597
3116	3.21	32.78	B₂	0.9597
3099	3.227	0.3336	A₁	0.9597
3099	3.227	189.4	B₁	0.9597
3097	3.229	113.4	B₂	0.9597
3097	3.229	0	A₂	0.9597
3088	3.238	36.88	B₁	0.9597
3088	3.239	0	A₂	0.9597
3082	3.245	1.906	A₁	0.9597
3081	3.246	9.645	B₂	0.9597
3078	3.249	30.11	B₁	0.9597
3077	3.25	0.0615	A₁	0.9597
3076	3.251	0	A₂	0.9597
3076	3.251	3.746	B₂	0.9597
3055	3.274	1.767	A₁	0.9597
3055	3.274	201.8	B₁	0.9597
3038	3.292	56.73	B₂	0.9597
3038	3.292	0	A₂	0.9597
3036	3.294	1.274	A₁	0.9597
3035	3.295	150.2	B₂	0.9597
3035	3.295	152.9	B₁	0.9597
3035	3.295	0	A₂	0.9597
1597	6.261	2.853	B₂	0.9691
1597	6.262	0	A₂	0.9691
1589	6.295	0.3203	A₁	0.9691
1583	6.318	0	A₂	0.9691
1571	6.363	446.5	B₁	0.9691
1570	6.368	0.8992	A₁	0.9691
1560	6.41	211.2	B₂	0.9691
1557	6.421	3427	B₁	0.9691
1547	6.465	0.1351	A₁	0.9691
1540	6.495	646.8	B₁	0.9691
1535	6.516	0	A₂	0.9691
1534	6.519	80.11	B₂	0.9691
1501	6.66	0.1471	A₁	0.9691
1486	6.73	0.1811	B₂	0.9691
1486	6.73	692.2	B₁	0.9691
1486	6.731	0	A₂	0.9691
1477	6.772	32.43	B₂	0.9691
1467	6.819	121	B₁	0.9691
1460	6.847	0	A₂	0.9691
1456	6.869	1.134	A₁	0.9691
1428	7.002	2.6	B₂	0.9691
1425	7.016	137	B₁	0.9691
1418	7.051	0.5981	A₁	0.9691
1416	7.061	0	A₂	0.9691
1403	7.128	125.9	B₁	0.9691
1389	7.202	0.0306	A₁	0.9691
1370	7.298	0	A₂	0.9691
1357	7.367	30.24	B₂	0.9691
1352	7.397	10.82	B₁	0.9691
1341	7.457	0	A₂	0.9691
1338	7.476	2.399	B₂	0.9691
1336	7.486	0.6498	A₁	0.9691
1333	7.503	662.1	B₁	0.9691
1326	7.542	0.8674	A₁	0.9691
1304	7.668	568.2	B₁	0.9691
1297	7.709	0	A₂	0.9691
1290	7.752	2.693	A₁	0.9691
1285	7.784	5.389	B₂	0.9691
1281	7.806	559.5	B₁	0.9691
1268	7.889	0	A₂	0.9691
1267	7.896	42.99	B₂	0.9691
1257	7.955	0.0554	A₁	0.9691
1243	8.043	712.6	B₁	0.9691
1242	8.054	0	A₂	0.9691
1235	8.096	13.58	B₂	0.9691
1232	8.118	0.0589	A₁	0.9691
1209	8.273	3914	B₁	0.9691
1193	8.379	0	A₂	0.9691
1189	8.413	0	A₁	0.9691
1184	8.446	0.0557	B₁	0.9691
1182	8.458	0.3783	B₂	0.9691
1162	8.603	0.0486	A₁	0.9691
1160	8.618	126.2	B₁	0.9691
1137	8.791	0	A₂	0.9691
1137	8.792	13.11	B₂	0.9691
1119	8.936	8.718	B₂	0.9691
1110	9.006	0	A₂	0.9691
1108	9.026	0.0813	A₁	0.9691
1097	9.118	466.2	B₁	0.9691
1083	9.233	1.613	B₂	0.9794
1080	9.257	17.72	B₁	0.9691
1080	9.257	0	A₂	0.9794
1077	9.281	0.03	A₁	0.9691
1061	9.429	170.1	B₁	0.9794
1057	9.458	0.5261	A₁	0.9794
1031	9.7	245.4	B₁	0.9794
1025	9.754	0	A₂	0.9794
998.7	10.01	0.1518	A₁	0.9794
996.1	10.04	13.95	B₂	0.9794
980.7	10.2	58.64	B₂	0.9794
932.1	10.73	0	A₂	0.9794
928.5	10.77	0.0388	B₂	0.9794
928.3	10.77	0	A₂	0.9794
915	10.93	0.887	A₁	0.9794
913	10.95	5.193	B₁	0.9794
911	10.98	0.9356	B₂	0.9794
909.1	11	0	A₂	0.9794
891.7	11.21	0.7024	A₁	0.9794
890.9	11.22	3.571	B₁	0.9794
858.8	11.64	2.914	B₂	0.9794
843.1	11.86	23.4	A₁	0.9794
838.4	11.93	0	A₂	0.9794
837.5	11.94	0.802	B₂	0.9794
829	12.06	114.4	B₁	0.9794
814.1	12.28	0.8699	B₂	0.9794
811	12.33	0	A₂	0.9794
810.1	12.34	0.0001	B₂	0.9794
802.3	12.46	4.094	A₁	0.9794
799.4	12.51	4.873	B₁	0.9794
799.3	12.51	0	A₂	0.9794
798.2	12.53	0.0752	B₂	0.9794
785.7	12.73	0	A₂	0.9794
785.4	12.73	0.3129	A₁	0.9794
770.1	12.99	326.6	B₁	0.9794
768	13.02	0.0042	A₁	0.9794
758.4	13.19	13.54	B₁	0.9794
757.2	13.21	5.082	A₁	0.9794
753.5	13.27	0	A₂	0.9794
738.6	13.54	0.8364	B₁	0.9794
738.3	13.54	184.9	A₁	0.9794
738	13.55	3.118	B₂	0.9794
731	13.68	0	A₂	0.9794
719.7	13.89	2.924	B₂	0.9794
704.3	14.2	0	A₂	0.9794
689.2	14.51	0.1941	B₂	0.9794
688.5	14.52	40.25	B₁	0.9794
686	14.58	27.24	A₁	0.9794
685.7	14.58	3.102	B₂	0.9794
670.9	14.91	0.3156	A₁	0.9794
670.4	14.92	0	A₂	0.9794
660.1	15.15	0	A₂	0.9794
638.2	15.67	9.712	B₁	0.9794
619.1	16.15	0.0047	A₁	0.9794
614	16.29	0.5105	B₂	0.9794
613.6	16.3	0	A₂	0.9794
613.1	16.31	7.35	B₁	0.9794
603	16.58	0	A₂	0.9794
602.8	16.59	0.1374	B₂	0.9794
591.6	16.9	1.966	A₁	0.9794
589.6	16.96	0.0347	B₂	0.9794
566.1	17.66	0	A₂	0.9794
550.8	18.16	0.1064	B₂	0.9794
550.6	18.16	0	A₂	0.9794
531.7	18.81	0.4467	B₁	0.9794
531	18.83	0	A₂	0.9794
497.5	20.1	0.0973	A₁	0.9794
497.5	20.1	0.318	B₁	0.9794
491.5	20.35	0.0163	B₂	0.9794
479.4	20.86	3.4	B₂	0.9794
463.5	21.57	0	A₂	0.9794
462.3	21.63	0.2375	A₁	0.9794
448.8	22.28	127	B₁	0.9794
429.9	23.26	23.53	B₁	0.9794
429.6	23.28	0.0955	A₁	0.9794
425.6	23.5	2.202	A₁	0.9794
410.1	24.39	0.5067	B₂	0.9794
408	24.51	0.5525	A₁	0.9794
388.1	25.77	106.9	B₁	0.9794
375.6	26.62	0	A₂	0.9794
368.9	27.11	58.29	B₁	0.9794
351	28.49	0.0185	A₁	0.9794
336.1	29.75	28.78	B₁	0.9794
332.6	30.07	0.0004	B₂	0.9794
307.2	32.55	0	A₂	0.9794
288.8	34.62	0	A₂	0.9794
284.4	35.16	0.6867	A₁	0.9794
261.6	38.23	0.9452	B₂	0.9794
256.8	38.94	0.6191	B₁	0.9794
201.3	49.68	0.5405	A₁	0.9794
190.1	52.6	0	A₂	0.9794
179.5	55.72	0.2149	B₂	0.9794
164.7	60.73	0.0006	A₁	0.9794
147.9	67.6	0	A₂	0.9794
131.9	75.81	0.8658	B₁	0.9794
124	80.64	0.0231	B₂	0.9794
111.4	89.75	1.3	A₁	0.9794
103.1	96.95	0.0167	B₁	0.9794
72.63	137.7	0.0107	B₂	0.9794
70.67	141.5	0	A₂	0.9794
65.93	151.7	0.0013	B₂	0.9794
61.11	163.6	0.0302	A₁	0.9794
21.1	474	0.0031	B₁	0.9794
12.12	825.1	0	A₂	0.9794
12.04	830.4	0.0171	A₁	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