NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3094	3.232	4.627	A	0.9597
3093	3.233	2.966	A	0.9597
3092	3.234	2.12	A	0.9597
3092	3.234	7.994	A	0.9597
3092	3.234	4.037	A	0.9597
3092	3.234	0.9009	A	0.9597
3081	3.246	0.2978	A	0.9597
3080	3.247	0.155	A	0.9597
3080	3.247	0.0683	A	0.9597
3079	3.247	0.0025	A	0.9597
3079	3.247	0.0173	A	0.9597
3079	3.248	0.006	A	0.9597
3075	3.252	3.583	A	0.9597
3075	3.252	0.4135	A	0.9597
3074	3.253	1.056	A	0.9597
3071	3.256	0.4517	A	0.9597
3071	3.256	0.4504	A	0.9597
1605	6.23	29.28	A	0.9691
1597	6.262	67.13	A	0.9691
1592	6.281	857	A	0.9691
1585	6.309	192.8	A	0.9691
1582	6.32	67.87	A	0.9691
1571	6.365	129.6	A	0.9691
1565	6.389	18.18	A	0.9691
1560	6.411	84.24	A	0.9691
1556	6.425	2.783	A	0.9691
1549	6.454	16.93	A	0.9691
1540	6.495	15.18	A	0.9691
1538	6.503	15.78	A	0.9691
1520	6.581	148.5	A	0.9691
1511	6.616	20.43	A	0.9691
1508	6.631	82.68	A	0.9691
1503	6.655	77.23	A	0.9691
1490	6.711	8.76	A	0.9691
1480	6.757	158.5	A	0.9691
1474	6.782	41.13	A	0.9691
1470	6.804	40.45	A	0.9691
1457	6.862	46.85	A	0.9691
1453	6.884	27.88	A	0.9691
1446	6.915	42.11	A	0.9691
1444	6.923	185.6	A	0.9691
1437	6.959	135.2	A	0.9691
1433	6.977	52.46	A	0.9691
1431	6.989	2.87	A	0.9691
1427	7.007	92.17	A	0.9691
1418	7.05	18.29	A	0.9691
1412	7.08	2.872	A	0.9691
1403	7.128	28.34	A	0.9691
1398	7.152	3.018	A	0.9691
1395	7.168	8.592	A	0.9691
1393	7.18	74.72	A	0.9691
1389	7.199	5.046	A	0.9691
1384	7.223	29	A	0.9691
1383	7.232	26.4	A	0.9691
1381	7.242	70.73	A	0.9691
1373	7.283	105.5	A	0.9691
1365	7.323	23.96	A	0.9691
1355	7.383	277	A	0.9691
1350	7.406	75.93	A	0.9691
1346	7.427	264.9	A	0.9691
1341	7.457	17.22	A	0.9691
1321	7.569	512.2	A	0.9691
1312	7.623	38.17	A	0.9691
1309	7.642	20.76	A	0.9691
1300	7.692	36.05	A	0.9691
1297	7.71	3.943	A	0.9691
1281	7.808	28.04	A	0.9691
1272	7.859	48.61	A	0.9691
1267	7.891	6.773	A	0.9691
1261	7.931	60.11	A	0.9691
1260	7.94	280.7	A	0.9691
1247	8.018	63.94	A	0.9691
1237	8.085	22.04	A	0.9691
1214	8.24	49.67	A	0.9691
1202	8.322	38.5	A	0.9691
1196	8.36	22.39	A	0.9691
1193	8.379	54.05	A	0.9691
1186	8.433	68.06	A	0.9691
1173	8.522	33.24	A	0.9691
1165	8.585	97.7	A	0.9691
1162	8.605	14.31	A	0.9691
1159	8.627	85.56	A	0.9691
1140	8.77	174	A	0.9691
1137	8.797	7.333	A	0.9691
1125	8.889	13.65	A	0.9691
1116	8.964	1.333	A	0.9691
1099	9.101	10.41	A	0.9691
1094	9.142	14.76	A	0.9691
1085	9.217	234.9	A	0.9691
1055	9.478	4.253	A	0.9794
1045	9.573	16.01	A	0.9794
1018	9.823	44.63	A	0.9794
997.9	10.02	44.12	A	0.9794
988.7	10.11	0.0531	A	0.9794
987.5	10.13	7.054	A	0.9794
984.4	10.16	0.0155	A	0.9794
983.3	10.17	21.49	A	0.9794
982.5	10.18	0.2512	A	0.9794
980.2	10.2	0.0626	A	0.9794
976.9	10.24	0.1236	A	0.9794
976.8	10.24	22.25	A	0.9794
973.7	10.27	0.7835	A	0.9794
930.7	10.74	104.4	A	0.9794
930	10.75	0.1654	A	0.9794
912	10.96	24.35	A	0.9794
900.5	11.1	0.0286	A	0.9794
889.1	11.25	0.9506	A	0.9794
872.5	11.46	20.77	A	0.9794
868.5	11.51	1.151	A	0.9794
861	11.61	39.87	A	0.9794
844.3	11.84	0.4664	A	0.9794
832.8	12.01	7.399	A	0.9794
828.5	12.07	15.62	A	0.9794
826.7	12.1	1.268	A	0.9794
823.4	12.14	0.3099	A	0.9794
823.2	12.15	4.45	A	0.9794
808.3	12.37	13.89	A	0.9794
807.1	12.39	1.829	A	0.9794
804.6	12.43	0.7506	A	0.9794
798	12.53	24.98	A	0.9794
778.9	12.84	0.7503	A	0.9794
768.7	13.01	3.966	A	0.9794
744.7	13.43	3.42	A	0.9794
744.4	13.43	0.4426	A	0.9794
735.4	13.6	0.032	A	0.9794
731.1	13.68	3.265	A	0.9794
729.6	13.71	0.0037	A	0.9794
727.4	13.75	0.0828	A	0.9794
720.5	13.88	0.2267	A	0.9794
705.8	14.17	0.2228	A	0.9794
701.2	14.26	11.53	A	0.9794
699.4	14.3	0.4051	A	0.9794
672.4	14.87	0.1629	A	0.9794
669.3	14.94	0.0089	A	0.9794
662.1	15.1	0.5792	A	0.9794
643.8	15.53	0.3786	A	0.9794
641.8	15.58	5.489	A	0.9794
638.1	15.67	0.9707	A	0.9794
616.1	16.23	2.583	A	0.9794
613.8	16.29	0.0855	A	0.9794
613.4	16.3	0.1263	A	0.9794
609.9	16.4	0.0892	A	0.9794
605.3	16.52	0.1612	A	0.9794
600.5	16.65	0.0067	A	0.9794
594.5	16.82	4.865	A	0.9794
592.3	16.88	0	A	0.9794
591.4	16.91	3.59	A	0.9794
586.5	17.05	0.0652	A	0.9794
584.6	17.11	0.035	A	0.9794
568.3	17.6	9.301	A	0.9794
566.9	17.64	6.205	A	0.9794
565.8	17.67	2.018	A	0.9794
563.1	17.76	0.535	A	0.9794
553.8	18.06	8.931	A	0.9794
543.9	18.39	0.1205	A	0.9794
539	18.55	3.497	A	0.9794
538.3	18.58	2.551	A	0.9794
525.5	19.03	0.2491	A	0.9794
511.9	19.53	3.05	A	0.9794
503.5	19.86	0.1347	A	0.9794
494.8	20.21	0.4538	A	0.9794
489.6	20.42	1.865	A	0.9794
482.3	20.73	0.3672	A	0.9794
463.8	21.56	0.0905	A	0.9794
457.1	21.87	0.0818	A	0.9794
455.2	21.97	0.4114	A	0.9794
443.7	22.54	0.125	A	0.9794
435.1	22.98	0.0205	A	0.9794
390	25.64	1.393	A	0.9794
385.4	25.95	0.022	A	0.9794
384.4	26.01	5.725	A	0.9794
378.6	26.41	0.001	A	0.9794
375	26.66	0.0007	A	0.9794
374.3	26.72	0.0777	A	0.9794
367.2	27.23	0	A	0.9794
361.2	27.69	0.0257	A	0.9794
356.1	28.08	0.0262	A	0.9794
342.7	29.18	0.0843	A	0.9794
340.1	29.4	0.0866	A	0.9794
319.8	31.27	0.2166	A	0.9794
316.1	31.63	0.034	A	0.9794
291.7	34.28	0.0865	A	0.9794
281.1	35.58	1.456	A	0.9794
277.7	36.01	0.2821	A	0.9794
267.9	37.33	3.942	A	0.9794
250	40	2.834	A	0.9794
239.4	41.77	8.14	A	0.9794
226.6	44.13	7.875	A	0.9794
225.6	44.32	1.255	A	0.9794
224.4	44.56	1.741	A	0.9794
213.6	46.82	0.3307	A	0.9794
206.3	48.47	0.0505	A	0.9794
167.4	59.73	0	A	0.9794
133.4	74.97	0.0336	A	0.9794
132	75.76	0.0387	A	0.9794
126.3	79.2	0.0006	A	0.9794
92.03	108.7	0.013	A	0.9794
81.73	122.3	0.256	A	0.9794
55.58	179.9	6.195	A	0.9794
41.13	243.1	0.9288	A	0.9794
38.64	258.8	0.0004	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