NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3129	3.196	8.008	A	0.9597
3118	3.207	2.326	A	0.9597
3091	3.235	4.714	A	0.9597
3091	3.235	15.48	A	0.9597
3091	3.235	7.929	A	0.9597
3091	3.235	0.6689	A	0.9597
3083	3.244	1.341	A	0.9597
3082	3.244	2.887	A	0.9597
3079	3.248	0.0486	A	0.9597
3079	3.248	0.015	A	0.9597
3078	3.249	0.1506	A	0.9597
3078	3.249	0.1499	A	0.9597
3073	3.254	1.906	A	0.9597
3073	3.254	5.596	A	0.9597
3073	3.254	4.535	A	0.9597
3073	3.254	0.5413	A	0.9597
3073	3.254	0.0752	A	0.9597
3072	3.255	10.53	A	0.9597
2986	3.349	1.305	A	0.9597
2938	3.403	0.3023	A	0.9597
1605	6.23	2.702	A	0.9691
1605	6.23	0.049	A	0.9691
1598	6.258	0.2519	A	0.9691
1576	6.346	72.08	A	0.9691
1572	6.362	389	A	0.9691
1570	6.371	3.012	A	0.9691
1568	6.378	471.3	A	0.9691
1554	6.434	173.9	A	0.9691
1553	6.438	419.5	A	0.9691
1551	6.447	539.2	A	0.9691
1547	6.466	71.44	A	0.9691
1541	6.488	6.42	A	0.9691
1541	6.489	13.89	A	0.9691
1535	6.513	3.97	A	0.9691
1509	6.628	5.843	A	0.9691
1504	6.651	19.65	A	0.9691
1493	6.697	677.1	A	0.9691
1491	6.706	481.7	A	0.9691
1488	6.719	175.3	A	0.9691
1480	6.755	29.28	A	0.9691
1477	6.772	35.04	A	0.9691
1463	6.834	0.4916	A	0.9691
1463	6.835	12.97	A	0.9691
1459	6.855	6.437	A	0.9691
1458	6.859	9.349	A	0.9691
1454	6.879	39.66	A	0.9691
1449	6.901	2.411	A	0.9691
1444	6.926	188.5	A	0.9691
1443	6.93	99.03	A	0.9691
1423	7.027	135	A	0.9691
1422	7.032	105.4	A	0.9691
1414	7.073	28.47	A	0.9691
1408	7.102	13.65	A	0.9691
1406	7.11	9.651	A	0.9691
1400	7.141	3.294	A	0.9691
1398	7.151	7.088	A	0.9691
1396	7.163	5.226	A	0.9691
1393	7.177	14.26	A	0.9691
1392	7.183	0.1034	A	0.9691
1390	7.195	4.225	A	0.9691
1385	7.222	26.69	A	0.9691
1383	7.228	16.13	A	0.9691
1375	7.275	282	A	0.9691
1364	7.329	100.5	A	0.9691
1362	7.341	303.1	A	0.9691
1359	7.356	119.1	A	0.9691
1359	7.358	111.2	A	0.9691
1347	7.422	10.88	A	0.9691
1347	7.425	19.06	A	0.9691
1329	7.526	302.2	A	0.9691
1316	7.598	56.55	A	0.9691
1311	7.629	16.19	A	0.9691
1305	7.663	1.252	A	0.9691
1300	7.693	22.32	A	0.9691
1289	7.758	153.5	A	0.9691
1275	7.842	50.09	A	0.9691
1275	7.843	14.04	A	0.9691
1265	7.906	10.85	A	0.9691
1260	7.935	26.52	A	0.9691
1256	7.962	794.3	A	0.9691
1249	8.008	1007	A	0.9691
1243	8.043	50.99	A	0.9691
1223	8.174	45.21	A	0.9691
1203	8.313	7.29	A	0.9691
1197	8.356	7.929	A	0.9691
1188	8.418	0.4245	A	0.9691
1185	8.438	43.44	A	0.9691
1183	8.453	33.85	A	0.9691
1175	8.514	3.019	A	0.9691
1169	8.554	234	A	0.9691
1158	8.632	65.84	A	0.9691
1154	8.664	15	A	0.9691
1153	8.671	299.7	A	0.9691
1138	8.787	90.88	A	0.9691
1118	8.948	0.7793	A	0.9691
1117	8.956	5.238	A	0.9691
1098	9.108	0.3635	A	0.9691
1084	9.222	4.344	A	0.9691
1066	9.384	21.55	A	0.9794
1059	9.444	6.414	A	0.9794
1032	9.685	0.5953	A	0.9794
1026	9.743	0.7769	A	0.9794
1016	9.844	5.383	A	0.9794
996.7	10.03	28.53	A	0.9794
993.5	10.07	11.59	A	0.9794
985.5	10.15	0.0126	A	0.9794
982.5	10.18	0.0254	A	0.9794
980.6	10.2	0.0058	A	0.9794
978.6	10.22	0.1971	A	0.9794
976.4	10.24	0.0545	A	0.9794
974.6	10.26	0.9136	A	0.9794
971.2	10.3	7.821	A	0.9794
969.1	10.32	2.407	A	0.9794
920.6	10.86	136.3	A	0.9794
919.5	10.88	5.297	A	0.9794
915.9	10.92	0.0001	A	0.9794
909.3	11	14.72	A	0.9794
902.8	11.08	0.0395	A	0.9794
898.2	11.13	2.194	A	0.9794
874.3	11.44	0.3229	A	0.9794
849	11.78	0.969	A	0.9794
834.2	11.99	0.3168	A	0.9794
830.2	12.05	0.6708	A	0.9794
830	12.05	0.9247	A	0.9794
828.7	12.07	3.022	A	0.9794
824	12.14	3.226	A	0.9794
821.5	12.17	0.1435	A	0.9794
820	12.2	2.429	A	0.9794
817.2	12.24	0.6622	A	0.9794
812.4	12.31	8.245	A	0.9794
805.5	12.42	0.0001	A	0.9794
799.5	12.51	51.42	A	0.9794
773.3	12.93	0.4935	A	0.9794
751.8	13.3	0.1772	A	0.9794
741.2	13.49	0.0285	A	0.9794
739.6	13.52	0.014	A	0.9794
738.7	13.54	0.0001	A	0.9794
730.8	13.68	0.0044	A	0.9794
728.7	13.72	0.0007	A	0.9794
726.8	13.76	0.0012	A	0.9794
725.9	13.78	0.0005	A	0.9794
723.6	13.82	0.0038	A	0.9794
700.8	14.27	12.23	A	0.9794
695.6	14.38	0.0964	A	0.9794
675.9	14.79	0	A	0.9794
673.4	14.85	0.0632	A	0.9794
654.5	15.28	0.3788	A	0.9794
645.1	15.5	0.0034	A	0.9794
644.3	15.52	0.0647	A	0.9794
634.3	15.77	0.1212	A	0.9794
628.2	15.92	0.0732	A	0.9794
620.4	16.12	0.3679	A	0.9794
619	16.16	0.0002	A	0.9794
615.8	16.24	0.6111	A	0.9794
613.1	16.31	0.0523	A	0.9794
598.6	16.71	0.3854	A	0.9794
597.8	16.73	0	A	0.9794
597	16.75	0.3205	A	0.9794
593.6	16.85	0.0537	A	0.9794
588.5	16.99	0.0024	A	0.9794
576.4	17.35	3.39	A	0.9794
573.8	17.43	0.0086	A	0.9794
572.1	17.48	0.2894	A	0.9794
566.2	17.66	0.0043	A	0.9794
564.5	17.71	8.806	A	0.9794
562.8	17.77	0.1321	A	0.9794
556.1	17.98	3.511	A	0.9794
555.7	18	2.283	A	0.9794
546.8	18.29	0.0611	A	0.9794
537	18.62	0.1275	A	0.9794
527.1	18.97	0.0015	A	0.9794
525	19.05	0.0518	A	0.9794
524.5	19.07	0.003	A	0.9794
500.2	19.99	1.007	A	0.9794
490.1	20.4	1.773	A	0.9794
486.3	20.56	0.1688	A	0.9794
477.1	20.96	1.156	A	0.9794
477	20.96	0.1558	A	0.9794
472.6	21.16	0.1342	A	0.9794
444.6	22.49	0.0735	A	0.9794
443.8	22.53	0.0461	A	0.9794
435.4	22.97	0.0005	A	0.9794
408	24.51	0.1097	A	0.9794
391.1	25.57	0.0928	A	0.9794
390.6	25.6	0.0022	A	0.9794
386.4	25.88	0.0033	A	0.9794
381.2	26.23	0	A	0.9794
375.8	26.61	0.0525	A	0.9794
372.3	26.86	0.2462	A	0.9794
365.9	27.33	0.0048	A	0.9794
347.1	28.81	0.0073	A	0.9794
345.5	28.94	0.0004	A	0.9794
343.4	29.12	0.0993	A	0.9794
330	30.3	0.1432	A	0.9794
318.6	31.39	0.1569	A	0.9794
306.8	32.6	0.6168	A	0.9794
297.1	33.66	0.0002	A	0.9794
288.8	34.62	0.0004	A	0.9794
264.4	37.82	0.1663	A	0.9794
249.4	40.09	0.0399	A	0.9794
247.3	40.44	2.501	A	0.9794
245.7	40.7	0.0154	A	0.9794
243.3	41.1	0.0094	A	0.9794
243.3	41.1	0.2055	A	0.9794
230.8	43.33	3.582	A	0.9794
230	43.49	0.3293	A	0.9794
222.8	44.88	0.5546	A	0.9794
211.1	47.37	0.0201	A	0.9794
158.6	63.03	0.0533	A	0.9794
141.2	70.8	0.1863	A	0.9794
136.3	73.36	0.0679	A	0.9794
126.7	78.9	0.0002	A	0.9794
117.3	85.28	0.0874	A	0.9794
102.5	97.53	0.0887	A	0.9794
72.91	137.1	0.0003	A	0.9794
53.7	186.2	3.779	A	0.9794
51.58	193.9	4.015	A	0.9794
38.35	260.7	0.0001	A	0.9794
29.93	334.2	0.0213	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