NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3158	3.166	3.557	A	0.9597
3141	3.183	9.297	A	0.9597
3136	3.189	10.89	A	0.9597
3134	3.191	2.905	A	0.9597
3129	3.196	6.718	A	0.9597
3126	3.199	3.603	A	0.9597
3126	3.199	10.58	A	0.9597
3118	3.207	0.2492	A	0.9597
3115	3.21	0.0736	A	0.9597
3112	3.213	5.787	A	0.9597
3112	3.214	0.3512	A	0.9597
3110	3.215	0.549	A	0.9597
3108	3.218	1.294	A	0.9597
3108	3.218	2.731	A	0.9597
3107	3.219	1.656	A	0.9597
3096	3.23	1.634	A	0.9597
3094	3.232	1.972	A	0.9597
3093	3.233	1.831	A	0.9597
3093	3.234	5.143	A	0.9597
3091	3.235	0.1971	A	0.9597
3089	3.238	0.8129	A	0.9597
3086	3.241	0.003	A	0.9597
1613	6.199	26.88	A	0.9691
1605	6.229	34.52	A	0.9691
1600	6.251	343.3	A	0.9691
1595	6.27	288.7	A	0.9691
1591	6.286	291.1	A	0.9691
1589	6.292	440.4	A	0.9691
1584	6.314	354.1	A	0.9691
1578	6.335	86.41	A	0.9691
1571	6.367	245.6	A	0.9691
1567	6.381	14.21	A	0.9691
1560	6.411	339.8	A	0.9691
1557	6.423	99.99	A	0.9691
1536	6.511	56.82	A	0.9691
1531	6.532	61.94	A	0.9691
1526	6.555	3.209	A	0.9691
1522	6.568	4.997	A	0.9691
1514	6.604	32.27	A	0.9691
1506	6.638	4.122	A	0.9691
1504	6.651	143.1	A	0.9691
1490	6.71	0.2924	A	0.9691
1479	6.762	85.14	A	0.9691
1476	6.775	10.57	A	0.9691
1467	6.815	14.45	A	0.9691
1458	6.857	33.61	A	0.9691
1449	6.9	38.75	A	0.9691
1446	6.913	30.1	A	0.9691
1441	6.938	74.15	A	0.9691
1434	6.974	0.4385	A	0.9691
1432	6.986	13.8	A	0.9691
1415	7.066	125.1	A	0.9691
1411	7.085	6.623	A	0.9691
1407	7.109	3.757	A	0.9691
1404	7.124	13.34	A	0.9691
1399	7.146	30.95	A	0.9691
1389	7.202	38.97	A	0.9691
1377	7.261	4.266	A	0.9691
1372	7.288	11.53	A	0.9691
1368	7.309	173.5	A	0.9691
1363	7.339	46.92	A	0.9691
1357	7.369	187.8	A	0.9691
1348	7.417	46.56	A	0.9691
1347	7.426	4.64	A	0.9691
1343	7.447	182.1	A	0.9691
1342	7.454	34.13	A	0.9691
1339	7.469	68.56	A	0.9691
1330	7.517	1.435	A	0.9691
1325	7.547	209.2	A	0.9691
1321	7.568	60.18	A	0.9691
1313	7.619	231.1	A	0.9691
1308	7.647	87.18	A	0.9691
1306	7.657	479.2	A	0.9691
1295	7.723	42.22	A	0.9691
1285	7.782	162.9	A	0.9691
1272	7.863	409.2	A	0.9691
1264	7.909	24.99	A	0.9691
1258	7.947	547.4	A	0.9691
1252	7.985	48.57	A	0.9691
1249	8.004	78.58	A	0.9691
1230	8.128	105.2	A	0.9691
1222	8.185	83.5	A	0.9691
1217	8.22	125	A	0.9691
1216	8.226	50.84	A	0.9691
1211	8.256	11.62	A	0.9691
1191	8.395	101.9	A	0.9691
1186	8.434	39.03	A	0.9691
1185	8.441	106.4	A	0.9691
1176	8.505	26.63	A	0.9691
1170	8.546	10.9	A	0.9691
1164	8.59	1.632	A	0.9691
1143	8.75	20.92	A	0.9691
1137	8.794	13.35	A	0.9691
1116	8.962	0.6564	A	0.9691
1112	8.995	50.28	A	0.9691
1108	9.023	3.75	A	0.9691
1100	9.088	6.659	A	0.9691
1094	9.143	3.591	A	0.9691
1087	9.201	38.58	A	0.9691
1083	9.236	135.1	A	0.9691
1081	9.251	11.75	A	0.9794
1067	9.374	11.38	A	0.9794
1062	9.414	3.905	A	0.9794
1042	9.601	80.28	A	0.9794
999.4	10.01	7.917	A	0.9794
995.2	10.05	0.1428	A	0.9794
992.4	10.08	3.14	A	0.9794
989.3	10.11	0.2189	A	0.9794
983.5	10.17	0.2506	A	0.9794
982.8	10.18	0.1279	A	0.9794
981.5	10.19	0.0776	A	0.9794
979.9	10.2	0.1134	A	0.9794
974.4	10.26	0.0554	A	0.9794
951.5	10.51	22.67	A	0.9794
950.1	10.53	0.2059	A	0.9794
945.4	10.58	0.4701	A	0.9794
918.4	10.89	2.616	A	0.9794
915.7	10.92	0.0966	A	0.9794
913.7	10.94	0.5203	A	0.9794
908.9	11	0.0092	A	0.9794
902.3	11.08	0.0738	A	0.9794
894	11.19	0.0206	A	0.9794
887.2	11.27	1.179	A	0.9794
867	11.53	2.323	A	0.9794
861.6	11.61	1.278	A	0.9794
853.7	11.71	32.73	A	0.9794
841.4	11.88	15.46	A	0.9794
831.4	12.03	5.625	A	0.9794
826.3	12.1	37.28	A	0.9794
817.6	12.23	3.791	A	0.9794
809.9	12.35	2.642	A	0.9794
803.5	12.44	0.4349	A	0.9794
798.1	12.53	14.11	A	0.9794
797.3	12.54	8.705	A	0.9794
791.1	12.64	15.63	A	0.9794
790	12.66	3.907	A	0.9794
785.3	12.73	149.4	A	0.9794
763.6	13.1	41.4	A	0.9794
760.2	13.15	23.68	A	0.9794
751.5	13.31	8.337	A	0.9794
739.2	13.53	20.12	A	0.9794
731.6	13.67	3.023	A	0.9794
715.4	13.98	3.82	A	0.9794
711.4	14.06	2.634	A	0.9794
709.3	14.1	0.4012	A	0.9794
704	14.2	11.32	A	0.9794
702.8	14.23	3.004	A	0.9794
699.8	14.29	1.322	A	0.9794
692.8	14.43	6.888	A	0.9794
685.1	14.6	19.45	A	0.9794
673.3	14.85	0.4015	A	0.9794
663.4	15.07	9.416	A	0.9794
662.1	15.1	23.81	A	0.9794
652.3	15.33	0.1419	A	0.9794
649.4	15.4	1.727	A	0.9794
635.4	15.74	2.803	A	0.9794
633.4	15.79	29.38	A	0.9794
630.5	15.86	15.38	A	0.9794
618.3	16.17	0.1169	A	0.9794
612.7	16.32	8.362	A	0.9794
608.3	16.44	8.435	A	0.9794
605.5	16.51	2.005	A	0.9794
604.9	16.53	7.109	A	0.9794
601.9	16.61	0.4814	A	0.9794
594.2	16.83	0.9128	A	0.9794
572.9	17.46	18.8	A	0.9794
566.8	17.64	1.857	A	0.9794
560.2	17.85	2.385	A	0.9794
550.4	18.17	2.933	A	0.9794
547.1	18.28	2.913	A	0.9794
539.7	18.53	1.138	A	0.9794
538.2	18.58	10.41	A	0.9794
530.4	18.86	0.7251	A	0.9794
527.1	18.97	0.5973	A	0.9794
516	19.38	3.714	A	0.9794
514.5	19.44	3.127	A	0.9794
513.3	19.48	0.5291	A	0.9794
504.7	19.81	2.126	A	0.9794
498.2	20.07	1.507	A	0.9794
473.8	21.11	0.8307	A	0.9794
471.3	21.22	2.701	A	0.9794
463.3	21.58	0.3876	A	0.9794
453.4	22.05	0.7366	A	0.9794
448.7	22.29	0.9253	A	0.9794
440.6	22.7	2.099	A	0.9794
432	23.15	0.5068	A	0.9794
426.5	23.45	2.701	A	0.9794
398.3	25.1	0.5602	A	0.9794
393.6	25.41	7.043	A	0.9794
382.7	26.13	0.1308	A	0.9794
377.3	26.5	0.3527	A	0.9794
373.8	26.75	0.6662	A	0.9794
345	28.99	0.5184	A	0.9794
342.2	29.22	0.1158	A	0.9794
331.7	30.15	4.757	A	0.9794
313.5	31.9	3.053	A	0.9794
307.6	32.51	7.982	A	0.9794
306.6	32.62	0.5698	A	0.9794
291.6	34.29	0.7003	A	0.9794
279.5	35.77	0.7463	A	0.9794
277.7	36.01	4.135	A	0.9794
273.1	36.62	2.54	A	0.9794
271	36.9	3.235	A	0.9794
244.9	40.83	0.2399	A	0.9794
226.1	44.23	8.283	A	0.9794
210.9	47.42	3.701	A	0.9794
198	50.51	1.068	A	0.9794
194.9	51.31	0.728	A	0.9794
166.6	60.02	0.1311	A	0.9794
141.4	70.71	1.205	A	0.9794
128.8	77.64	1.852	A	0.9794
125.2	79.84	0.4035	A	0.9794
121.3	82.43	0.1606	A	0.9794
113.5	88.07	0.0494	A	0.9794
108	92.58	0.0254	A	0.9794
92.64	107.9	1.041	A	0.9794
71.24	140.4	3.502	A	0.9794
53.32	187.5	0.6752	A	0.9794
35.24	283.7	0.4469	A	0.9794
22.8	438.6	0.0076	A	0.9794
15.94	627.4	0.0695	A	0.9794
12.37	808.3	0.0184	A	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