NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3155	3.169	0.0396	A₁	0.9597
3154	3.171	8.968	B₂	0.9597
3137	3.188	0.0087	A₁	0.9597
3137	3.188	16.93	B₁	0.9597
3136	3.189	0	A₂	0.9597
3136	3.189	7.166	B₂	0.9597
3119	3.207	20.75	B₁	0.9597
3118	3.207	0	A₂	0.9597
3116	3.209	0.0012	A₁	0.9597
3115	3.21	1.631	B₂	0.9597
3115	3.21	3.236	B₁	0.9597
3114	3.211	0	A₂	0.9597
3112	3.213	0.0024	A₁	0.9597
3112	3.214	6.794	B₂	0.9597
3100	3.226	1.545	B₁	0.9597
3100	3.226	0.0032	A₁	0.9597
3095	3.231	0	A₂	0.9597
3095	3.231	2.107	B₁	0.9597
3095	3.231	0.8162	B₂	0.9597
3095	3.231	0.0062	A₁	0.9597
3089	3.237	0	A₂	0.9597
3089	3.237	0.4757	B₂	0.9597
1588	6.298	0	A₂	0.9691
1585	6.31	1.45	B₁	0.9691
1585	6.311	0.0008	A₁	0.9691
1583	6.319	7.323	B₂	0.9691
1582	6.322	0	A₂	0.9691
1549	6.455	0.4447	A₁	0.9691
1547	6.462	0	A₂	0.9691
1547	6.465	417.6	B₁	0.9691
1540	6.492	217.8	B₂	0.9691
1538	6.501	0.3562	A₁	0.9691
1531	6.531	452	B₁	0.9691
1503	6.655	6.392	B₂	0.9691
1502	6.658	0.2997	A₁	0.9691
1495	6.689	0	A₂	0.9691
1485	6.733	38.4	B₁	0.9691
1480	6.757	12.69	B₂	0.9691
1467	6.817	0	A₂	0.9691
1465	6.825	150.4	B₁	0.9691
1459	6.856	0.1043	A₁	0.9691
1440	6.946	0	A₂	0.9691
1439	6.949	0.3028	A₁	0.9691
1438	6.956	4.437	B₂	0.9691
1434	6.972	142.3	B₁	0.9691
1424	7.025	10.87	B₁	0.9691
1420	7.044	26.91	B₂	0.9691
1413	7.077	0.0667	A₁	0.9691
1390	7.194	0	A₂	0.9691
1362	7.344	66.66	B₂	0.9691
1353	7.39	0	A₂	0.9691
1352	7.397	38.63	B₁	0.9691
1349	7.411	0.0694	A₁	0.9691
1347	7.421	4.548	B₁	0.9691
1329	7.526	0.5234	A₁	0.9691
1328	7.53	550.9	B₂	0.9691
1326	7.542	0.0067	A₁	0.9691
1325	7.549	840.8	B₁	0.9691
1306	7.658	0	A₂	0.9691
1302	7.678	172	B₁	0.9691
1295	7.723	0	A₂	0.9691
1289	7.756	63.1	B₂	0.9691
1274	7.849	28.4	B₂	0.9691
1270	7.871	0.0087	A₁	0.9691
1254	7.972	0	A₂	0.9691
1252	7.987	71.85	B₁	0.9691
1252	7.988	0.9533	A₁	0.9691
1241	8.06	488.8	B₁	0.9691
1225	8.165	0	A₂	0.9691
1212	8.248	437.6	B₂	0.9691
1208	8.277	0.0275	A₁	0.9691
1199	8.337	66.97	B₁	0.9691
1182	8.457	0.0795	A₁	0.9691
1179	8.479	122	B₁	0.9691
1158	8.633	0	A₂	0.9691
1154	8.662	5.943	B₂	0.9691
1149	8.7	0	A₂	0.9691
1132	8.832	5.54	B₂	0.9691
1121	8.919	7.678	B₂	0.9691
1118	8.946	0	A₂	0.9691
1115	8.968	0.0096	A₁	0.9691
1105	9.047	28.73	B₁	0.9691
1087	9.203	0.0542	A₁	0.9794
1081	9.252	56.06	B₁	0.9691
1061	9.427	0	A₂	0.9794
1060	9.433	59.74	B₂	0.9794
1051	9.512	8.108	B₁	0.9794
1047	9.555	0.0277	A₁	0.9794
1021	9.794	223.3	B₁	0.9794
997.9	10.02	0.0126	B₂	0.9794
997.9	10.02	0	A₂	0.9794
991.7	10.08	0.0962	A₁	0.9794
989.9	10.1	14.08	B₂	0.9794
974	10.27	0.132	A₁	0.9794
973.1	10.28	0.0419	B₁	0.9794
972.7	10.28	0	A₂	0.9794
972.6	10.28	2.739	B₂	0.9794
971.5	10.29	0	A₂	0.9794
969.5	10.32	262.5	B₂	0.9794
951.5	10.51	1.164	A₁	0.9794
951.1	10.51	0.0089	B₁	0.9794
922.1	10.84	0	A₂	0.9794
908.6	11.01	0.1539	B₂	0.9794
904.2	11.06	0	A₂	0.9794
901.9	11.09	0.4778	A₁	0.9794
898.9	11.12	0.0438	B₁	0.9794
856.4	11.68	0.0662	B₂	0.9794
852.1	11.74	0	A₂	0.9794
850.9	11.75	0.0113	B₂	0.9794
831.4	12.03	26.12	A₁	0.9794
823	12.15	155.7	B₁	0.9794
811.6	12.32	0	A₂	0.9794
809.6	12.35	0.0147	B₂	0.9794
795.7	12.57	0.8248	B₁	0.9794
794.9	12.58	44.72	A₁	0.9794
792.4	12.62	41.66	B₂	0.9794
780.8	12.81	0.0938	A₁	0.9794
773	12.94	8.754	B₁	0.9794
765.2	13.07	0.1807	A₁	0.9794
756.9	13.21	0.4607	B₁	0.9794
756.7	13.22	181.2	A₁	0.9794
749.1	13.35	0	A₂	0.9794
742	13.48	0.0055	B₂	0.9794
731.7	13.67	0	A₂	0.9794
728.1	13.73	0	A₂	0.9794
726.8	13.76	0.0054	B₂	0.9794
710.6	14.07	0.216	B₂	0.9794
693.6	14.42	0	A₂	0.9794
675.9	14.79	0.0073	B₁	0.9794
670.9	14.9	19.97	A₁	0.9794
668.4	14.96	172.9	B₂	0.9794
667.2	14.99	1.448	A₁	0.9794
651.9	15.34	0	A₂	0.9794
629.7	15.88	143.2	B₁	0.9794
614.6	16.27	0.0359	A₁	0.9794
613.5	16.3	0.0839	B₁	0.9794
610.2	16.39	0	A₂	0.9794
606	16.5	3.618	B₂	0.9794
597	16.75	0	A₂	0.9794
591.4	16.91	0.8107	B₂	0.9794
586.1	17.06	3.404	A₁	0.9794
573.3	17.44	0.0322	B₂	0.9794
539	18.55	0	A₂	0.9794
537.3	18.61	0	A₂	0.9794
524.1	19.08	6.752	B₁	0.9794
512	19.53	0.3355	B₂	0.9794
511.9	19.54	0	A₂	0.9794
488.7	20.46	0.0009	B₁	0.9794
486.7	20.55	5.444	A₁	0.9794
474	21.1	17.18	B₂	0.9794
462.7	21.61	0.1009	B₂	0.9794
458.6	21.81	0.0072	A₁	0.9794
450.5	22.2	4.749	B₁	0.9794
448.2	22.31	0	A₂	0.9794
426.2	23.46	0.096	A₁	0.9794
418.8	23.88	0.0499	A₁	0.9794
413.2	24.2	0.0055	B₁	0.9794
393	25.44	0.0807	A₁	0.9794
384.6	26	1.109	B₁	0.9794
372	26.88	0.0021	B₁	0.9794
367.2	27.23	0	A₂	0.9794
365.6	27.35	8.473	B₂	0.9794
352.4	28.37	0.0092	A₁	0.9794
337.5	29.63	4.327	B₁	0.9794
321.3	31.12	0.0651	B₂	0.9794
300.8	33.25	0	A₂	0.9794
270.2	37.01	0	A₂	0.9794
262.8	38.05	0.5206	A₁	0.9794
247	40.49	17.32	B₂	0.9794
244.1	40.97	0.0367	B₁	0.9794
192.8	51.87	2.46	A₁	0.9794
182.6	54.76	0	A₂	0.9794
172.6	57.93	0.3136	B₂	0.9794
166.4	60.1	0.0212	A₁	0.9794
149.5	66.89	0	A₂	0.9794
126.8	78.86	0.0188	B₁	0.9794
112.1	89.2	0.1182	B₂	0.9794
105.4	94.85	6.113	A₁	0.9794
104.1	96.06	0.046	B₁	0.9794
70.44	142	1.575	B₂	0.9794
60.15	166.3	1.612	A₁	0.9794
56	178.6	0	A₂	0.9794
54.43	183.7	0.0024	B₂	0.9794
15.61	640.7	0.0058	B₁	0.9794
9.088	1100	0	A₂	0.9794
6.824	1465	0.2421	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