NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3139	3.186	1.101	A	0.9597
3102	3.224	0.4139	A	0.9597
3090	3.236	12.76	A	0.9597
3090	3.236	21.44	A	0.9597
3090	3.236	9.021	A	0.9597
3090	3.237	1.2	A	0.9597
3088	3.238	5.577	A	0.9597
3077	3.25	0.441	A	0.9597
3077	3.25	0.0154	A	0.9597
3077	3.25	0.2509	A	0.9597
3076	3.25	0.4615	A	0.9597
3075	3.252	0.4623	A	0.9597
3073	3.254	7.18	A	0.9597
3072	3.255	5.913	A	0.9597
3072	3.255	2.667	A	0.9597
3072	3.256	2.767	A	0.9597
3071	3.256	1.924	A	0.9597
3071	3.257	1.458	A	0.9597
3061	3.267	5.314	A	0.9597
3052	3.277	48.54	A	0.9597
3048	3.281	1.173	A	0.9597
3038	3.292	15.9	A	0.9597
1607	6.221	267.3	A	0.9691
1601	6.245	71.64	A	0.9691
1596	6.266	150.6	A	0.9691
1592	6.281	529.5	A	0.9691
1581	6.323	273.4	A	0.9691
1579	6.334	692.5	A	0.9691
1576	6.346	21.03	A	0.9691
1572	6.362	235.5	A	0.9691
1569	6.373	267.1	A	0.9691
1562	6.402	986	A	0.9691
1557	6.423	288.5	A	0.9691
1550	6.452	543.9	A	0.9691
1544	6.476	647.2	A	0.9691
1543	6.481	381	A	0.9691
1539	6.499	137.5	A	0.9691
1525	6.557	366.5	A	0.9691
1510	6.623	2.312	A	0.9691
1499	6.67	389.1	A	0.9691
1496	6.684	658.9	A	0.9691
1483	6.742	220.1	A	0.9691
1481	6.751	334.2	A	0.9691
1476	6.774	20.31	A	0.9691
1465	6.825	30.37	A	0.9691
1461	6.844	137.7	A	0.9691
1459	6.854	7.262	A	0.9691
1456	6.868	50.47	A	0.9691
1449	6.903	234	A	0.9691
1444	6.927	129.9	A	0.9691
1438	6.952	245.2	A	0.9691
1430	6.995	105.3	A	0.9691
1426	7.011	56.31	A	0.9691
1422	7.03	31.35	A	0.9691
1415	7.065	10.49	A	0.9691
1406	7.112	0.3022	A	0.9691
1404	7.122	7.067	A	0.9691
1400	7.144	6.114	A	0.9691
1398	7.151	35.19	A	0.9691
1395	7.168	50.66	A	0.9691
1393	7.177	16.32	A	0.9691
1391	7.188	9.755	A	0.9691
1389	7.2	1.722	A	0.9691
1384	7.225	42.23	A	0.9691
1379	7.25	0.6366	A	0.9691
1366	7.319	163.7	A	0.9691
1364	7.333	23.66	A	0.9691
1361	7.346	427.6	A	0.9691
1358	7.363	298.3	A	0.9691
1356	7.373	94.04	A	0.9691
1349	7.414	617.7	A	0.9691
1340	7.464	21.51	A	0.9691
1323	7.556	62.94	A	0.9691
1313	7.618	7.948	A	0.9691
1310	7.632	143.2	A	0.9691
1308	7.646	13.8	A	0.9691
1298	7.704	7.506	A	0.9691
1287	7.772	35.55	A	0.9691
1283	7.794	516.9	A	0.9691
1278	7.825	41.37	A	0.9691
1273	7.855	55.42	A	0.9691
1270	7.873	393	A	0.9691
1261	7.927	239.7	A	0.9691
1261	7.933	550.8	A	0.9691
1257	7.956	219.6	A	0.9691
1251	7.995	312	A	0.9691
1238	8.078	96.34	A	0.9691
1221	8.188	17.11	A	0.9691
1207	8.288	96.52	A	0.9691
1200	8.33	8.614	A	0.9691
1194	8.378	51.03	A	0.9691
1185	8.436	106.5	A	0.9691
1183	8.456	0.879	A	0.9691
1177	8.5	169.7	A	0.9691
1174	8.521	77.57	A	0.9691
1171	8.537	354.8	A	0.9691
1160	8.617	95.59	A	0.9691
1156	8.647	58.97	A	0.9691
1151	8.688	344.9	A	0.9691
1143	8.752	0.4569	A	0.9691
1122	8.91	7.979	A	0.9691
1115	8.968	31.07	A	0.9691
1104	9.06	7.666	A	0.9691
1096	9.126	10.4	A	0.9691
1072	9.327	1.669	A	0.9794
1036	9.649	0.3702	A	0.9794
1025	9.755	147	A	0.9794
1020	9.808	25.91	A	0.9794
997.3	10.03	29.64	A	0.9794
990.2	10.1	8.982	A	0.9794
988.1	10.12	5.128	A	0.9794
985.6	10.15	7.296	A	0.9794
981.5	10.19	0.0117	A	0.9794
979.1	10.21	0.3835	A	0.9794
976.9	10.24	7.188	A	0.9794
975.9	10.25	36.38	A	0.9794
975.1	10.25	0.4799	A	0.9794
973.1	10.28	1.67	A	0.9794
961.6	10.4	86.8	A	0.9794
951.3	10.51	30	A	0.9794
948.5	10.54	52.25	A	0.9794
927.7	10.78	94.47	A	0.9794
921.3	10.85	35.37	A	0.9794
917.7	10.9	60.74	A	0.9794
911.4	10.97	0.4002	A	0.9794
904.2	11.06	1.324	A	0.9794
897.5	11.14	0.4139	A	0.9794
892.3	11.21	10.74	A	0.9794
872.2	11.47	0.03	A	0.9794
864.1	11.57	42.38	A	0.9794
852	11.74	1.699	A	0.9794
832.2	12.02	2.678	A	0.9794
831.9	12.02	0.7369	A	0.9794
829.9	12.05	0.1381	A	0.9794
829.3	12.06	10.17	A	0.9794
824.1	12.13	0.6751	A	0.9794
821.3	12.18	2.802	A	0.9794
818.7	12.22	0.1566	A	0.9794
814	12.28	4.247	A	0.9794
806	12.41	1.021	A	0.9794
798.5	12.52	37.21	A	0.9794
795.3	12.57	1.98	A	0.9794
749.7	13.34	5.528	A	0.9794
744.9	13.42	1.094	A	0.9794
741.3	13.49	0.1936	A	0.9794
734.3	13.62	0.8932	A	0.9794
732.8	13.65	2.334	A	0.9794
731.6	13.67	0.7427	A	0.9794
729.8	13.7	0.1156	A	0.9794
727.7	13.74	1.954	A	0.9794
727	13.76	0.6952	A	0.9794
704.4	14.2	11.42	A	0.9794
702.2	14.24	0.672	A	0.9794
685.8	14.58	12.34	A	0.9794
678.1	14.75	2.53	A	0.9794
673.7	14.84	3.291	A	0.9794
655.5	15.26	10.13	A	0.9794
646.4	15.47	0.9493	A	0.9794
645.3	15.5	0.0236	A	0.9794
644.1	15.53	0.3925	A	0.9794
626.9	15.95	3.966	A	0.9794
622.9	16.05	1.68	A	0.9794
621.6	16.09	0.2609	A	0.9794
617.4	16.2	3.333	A	0.9794
612.8	16.32	2.821	A	0.9794
606.7	16.48	3.717	A	0.9794
601.3	16.63	3.296	A	0.9794
598.4	16.71	0.2588	A	0.9794
596.2	16.77	0.1121	A	0.9794
592.2	16.89	0.5314	A	0.9794
586.9	17.04	1.576	A	0.9794
581.4	17.2	0.1373	A	0.9794
578.9	17.27	0.0439	A	0.9794
575.5	17.37	1.002	A	0.9794
565.5	17.68	10.82	A	0.9794
564.2	17.72	1.709	A	0.9794
560.8	17.83	4.491	A	0.9794
559.1	17.89	8.108	A	0.9794
556.9	17.96	1.432	A	0.9794
547.9	18.25	0.2191	A	0.9794
543.1	18.41	0.7564	A	0.9794
528.2	18.93	3.572	A	0.9794
525.3	19.04	0.4663	A	0.9794
523.8	19.09	0.0407	A	0.9794
498.9	20.05	0.7397	A	0.9794
492.2	20.32	0.1307	A	0.9794
486.9	20.54	4.289	A	0.9794
482.8	20.71	4.263	A	0.9794
471	21.23	2.844	A	0.9794
462.8	21.61	0.3903	A	0.9794
451	22.17	0.5047	A	0.9794
445.2	22.46	0.8864	A	0.9794
437.3	22.87	0.2034	A	0.9794
402.8	24.82	29.21	A	0.9794
398.1	25.12	1.016	A	0.9794
390.7	25.6	4.151	A	0.9794
386.7	25.86	5.329	A	0.9794
383.6	26.07	0.1296	A	0.9794
383.2	26.09	0.0465	A	0.9794
373.9	26.75	2.965	A	0.9794
369	27.1	0.1856	A	0.9794
361.1	27.69	0.9546	A	0.9794
351.1	28.48	7.543	A	0.9794
346.8	28.84	1.995	A	0.9794
329.1	30.39	0.2521	A	0.9794
320.3	31.22	21.89	A	0.9794
300.6	33.26	2.023	A	0.9794
298.6	33.49	12.52	A	0.9794
296.6	33.72	16.04	A	0.9794
290.1	34.47	1.043	A	0.9794
282.6	35.39	0.5957	A	0.9794
267.5	37.38	21.74	A	0.9794
261.6	38.22	3.966	A	0.9794
248.7	40.21	1.212	A	0.9794
241.4	41.42	5.13	A	0.9794
234.3	42.68	2.417	A	0.9794
230.1	43.47	1.979	A	0.9794
223.5	44.75	1.891	A	0.9794
220.5	45.35	1.429	A	0.9794
211.7	47.23	0.222	A	0.9794
194.3	51.46	0.6214	A	0.9794
191.8	52.13	1.496	A	0.9794
151.3	66.07	3.164	A	0.9794
141.9	70.46	0.1631	A	0.9794
134.1	74.56	2.064	A	0.9794
127.8	78.25	0.0163	A	0.9794
108.3	92.33	3.255	A	0.9794
100.9	99.15	0.7354	A	0.9794
74.38	134.4	0.8354	A	0.9794
56.3	177.6	2.918	A	0.9794
54.4	183.8	2.015	A	0.9794
44.2	226.3	1.174	A	0.9794
37.66	265.5	0.0669	A	0.9794
21.89	456.9	0.6836	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