NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3133	3.191	30.43	A	0.9597
3124	3.201	6.378	A	0.9597
3122	3.203	31.78	A	0.9597
3103	3.222	70	A	0.9597
3101	3.225	57.67	A	0.9597
3101	3.225	81.38	A	0.9597
3099	3.227	65.82	A	0.9597
3097	3.229	46.48	A	0.9597
3092	3.235	8.386	A	0.9597
3091	3.236	21.06	A	0.9597
3088	3.238	3.656	A	0.9597
3084	3.243	13.95	A	0.9597
3083	3.243	32.44	A	0.9597
3083	3.244	35.45	A	0.9597
3082	3.244	1.259	A	0.9597
3080	3.247	0.9831	A	0.9597
3078	3.248	2.401	A	0.9597
3067	3.26	1.917	A	0.9597
3067	3.26	2.614	A	0.9597
3061	3.266	116.3	A	0.9597
3058	3.27	82.54	A	0.9597
3058	3.271	118.3	A	0.9597
3049	3.28	51.38	A	0.9597
3045	3.284	66.78	A	0.9597
3045	3.284	47.33	A	0.9597
3042	3.287	9.973	A	0.9597
3041	3.288	16.15	A	0.9597
3038	3.292	114.3	A	0.9597
1607	6.223	12.45	A	0.9691
1606	6.226	6.755	A	0.9691
1604	6.234	4.918	A	0.9691
1601	6.247	79.23	A	0.9691
1596	6.265	64.4	A	0.9691
1584	6.314	9.88	A	0.9691
1581	6.326	1188	A	0.9691
1579	6.332	146.6	A	0.9691
1574	6.353	328.4	A	0.9691
1570	6.369	1186	A	0.9691
1567	6.382	113.5	A	0.9691
1562	6.403	1975	A	0.9691
1560	6.41	466.8	A	0.9691
1550	6.452	339	A	0.9691
1547	6.466	105.2	A	0.9691
1538	6.503	16.55	A	0.9691
1524	6.561	9.368	A	0.9691
1520	6.577	177	A	0.9691
1502	6.658	62.64	A	0.9691
1499	6.672	435.8	A	0.9691
1490	6.71	6.938	A	0.9691
1490	6.712	31.78	A	0.9691
1480	6.755	32.17	A	0.9691
1473	6.789	39.98	A	0.9691
1472	6.795	108.1	A	0.9691
1469	6.808	28.42	A	0.9691
1462	6.841	11.56	A	0.9691
1455	6.871	13.41	A	0.9691
1445	6.922	137.6	A	0.9691
1443	6.928	72.92	A	0.9691
1433	6.977	62.12	A	0.9691
1430	6.995	12.53	A	0.9691
1425	7.018	51.72	A	0.9691
1409	7.095	21.12	A	0.9691
1400	7.144	152.6	A	0.9691
1397	7.156	63.67	A	0.9691
1382	7.235	4.95	A	0.9691
1377	7.264	25.38	A	0.9691
1367	7.316	15.71	A	0.9691
1364	7.334	105.4	A	0.9691
1356	7.376	11.16	A	0.9691
1351	7.404	94.15	A	0.9691
1343	7.444	17.46	A	0.9691
1339	7.468	74.71	A	0.9691
1333	7.502	63.86	A	0.9691
1333	7.504	174.2	A	0.9691
1331	7.515	49	A	0.9691
1329	7.525	213.8	A	0.9691
1323	7.56	321.2	A	0.9691
1319	7.583	82.67	A	0.9691
1314	7.609	62.22	A	0.9691
1308	7.646	581.6	A	0.9691
1305	7.661	198.3	A	0.9691
1301	7.689	18.25	A	0.9691
1293	7.731	30.13	A	0.9691
1281	7.807	116.2	A	0.9691
1279	7.822	192.3	A	0.9691
1268	7.885	34.31	A	0.9691
1266	7.899	329.1	A	0.9691
1263	7.92	661.5	A	0.9691
1256	7.96	396.9	A	0.9691
1249	8.006	113.8	A	0.9691
1246	8.026	785.6	A	0.9691
1240	8.061	391	A	0.9691
1235	8.098	56.47	A	0.9691
1231	8.125	818.2	A	0.9691
1223	8.174	2772	A	0.9691
1217	8.215	188.1	A	0.9691
1211	8.254	78.45	A	0.9691
1193	8.383	137.4	A	0.9691
1190	8.406	28.32	A	0.9691
1176	8.505	17.81	A	0.9691
1169	8.554	5.627	A	0.9691
1166	8.58	36.81	A	0.9691
1164	8.59	8.195	A	0.9691
1160	8.62	67.54	A	0.9691
1151	8.692	16.47	A	0.9691
1140	8.769	6.345	A	0.9691
1129	8.856	169.1	A	0.9691
1116	8.96	12	A	0.9691
1114	8.975	11.05	A	0.9691
1108	9.026	10.91	A	0.9691
1105	9.053	124.4	A	0.9691
1089	9.179	4.595	A	0.9691
1087	9.199	89.11	A	0.9794
1085	9.217	22.49	A	0.9691
1078	9.28	19.62	A	0.9691
1071	9.334	27.72	A	0.9794
1063	9.404	102	A	0.9794
1060	9.43	36.53	A	0.9794
1056	9.469	43	A	0.9794
1043	9.591	77.82	A	0.9794
1029	9.718	183.4	A	0.9794
1019	9.81	505.2	A	0.9794
998.4	10.02	106.5	A	0.9794
997.1	10.03	68.15	A	0.9794
989.6	10.11	30.03	A	0.9794
962.4	10.39	359.4	A	0.9794
940.5	10.63	0.2218	A	0.9794
933	10.72	0.0899	A	0.9794
929.6	10.76	0.4159	A	0.9794
926.3	10.8	92.68	A	0.9794
923.3	10.83	207.6	A	0.9794
921	10.86	42.35	A	0.9794
913.9	10.94	1.8	A	0.9794
901.8	11.09	1.557	A	0.9794
898.2	11.13	1.86	A	0.9794
892.9	11.2	111.4	A	0.9794
891.7	11.21	69.48	A	0.9794
883.1	11.32	2.732	A	0.9794
874.4	11.44	193.3	A	0.9794
873.8	11.44	209.3	A	0.9794
853.7	11.71	61.66	A	0.9794
853.2	11.72	14.72	A	0.9794
843.6	11.85	5.035	A	0.9794
840.6	11.9	5.333	A	0.9794
835.5	11.97	0.6283	A	0.9794
831.3	12.03	3.834	A	0.9794
824.5	12.13	16.18	A	0.9794
817.4	12.23	18.42	A	0.9794
815.7	12.26	22.39	A	0.9794
809.8	12.35	3.688	A	0.9794
808.9	12.36	25.17	A	0.9794
795.8	12.57	3.494	A	0.9794
793	12.61	0.2485	A	0.9794
789.9	12.66	1.204	A	0.9794
783.3	12.77	8.184	A	0.9794
780.2	12.82	9.531	A	0.9794
773.6	12.93	108.4	A	0.9794
773.1	12.94	41.43	A	0.9794
771.4	12.96	64.33	A	0.9794
763.1	13.11	24.48	A	0.9794
761	13.14	53.88	A	0.9794
748.6	13.36	30.59	A	0.9794
746.2	13.4	55.18	A	0.9794
744.2	13.44	7.987	A	0.9794
742.2	13.47	21.51	A	0.9794
741.8	13.48	45.55	A	0.9794
735.4	13.6	7.653	A	0.9794
729.5	13.71	1.16	A	0.9794
727.3	13.75	3.456	A	0.9794
723.4	13.82	1.503	A	0.9794
716.4	13.96	12.67	A	0.9794
702.7	14.23	23.77	A	0.9794
699.1	14.31	1.62	A	0.9794
695.4	14.38	16.28	A	0.9794
693.8	14.41	7.394	A	0.9794
691.8	14.45	7.774	A	0.9794
691.7	14.46	33.11	A	0.9794
682.4	14.65	9.236	A	0.9794
674.5	14.83	8.139	A	0.9794
660.7	15.14	3.123	A	0.9794
655.6	15.25	2.397	A	0.9794
654.6	15.28	22.52	A	0.9794
648.5	15.42	0.5097	A	0.9794
633.5	15.78	1.339	A	0.9794
628.9	15.9	6.745	A	0.9794
624.5	16.01	0.1001	A	0.9794
620.5	16.11	0.6081	A	0.9794
613.6	16.3	11.67	A	0.9794
610.9	16.37	26.83	A	0.9794
607.6	16.46	2.329	A	0.9794
604	16.56	2.184	A	0.9794
597.4	16.74	1.696	A	0.9794
590.9	16.92	3.612	A	0.9794
582.9	17.16	1.422	A	0.9794
575.2	17.38	6.348	A	0.9794
571.9	17.49	0.3123	A	0.9794
554.4	18.04	0.0535	A	0.9794
551.9	18.12	3.142	A	0.9794
550.3	18.17	1.161	A	0.9794
545.4	18.33	17.27	A	0.9794
536.8	18.63	0.1588	A	0.9794
531	18.83	5.125	A	0.9794
524.4	19.07	0.0379	A	0.9794
511.2	19.56	19.48	A	0.9794
503.1	19.88	0.0737	A	0.9794
496.2	20.15	30.65	A	0.9794
486.6	20.55	0.0424	A	0.9794
475.4	21.03	2.262	A	0.9794
471.1	21.23	8.462	A	0.9794
469	21.32	0.1652	A	0.9794
460.2	21.73	0.9957	A	0.9794
458.9	21.79	0.4313	A	0.9794
454.2	22.02	40.13	A	0.9794
444.2	22.51	3.818	A	0.9794
439.9	22.73	48.79	A	0.9794
428.4	23.34	7.46	A	0.9794
417	23.98	4.325	A	0.9794
416.3	24.02	15.99	A	0.9794
401.8	24.89	19.3	A	0.9794
390.6	25.6	1.889	A	0.9794
380	26.32	46.33	A	0.9794
371.8	26.9	1.307	A	0.9794
352.4	28.38	6.807	A	0.9794
334.8	29.86	0.906	A	0.9794
333.7	29.97	1.085	A	0.9794
333.1	30.03	5.797	A	0.9794
326.4	30.64	15.95	A	0.9794
298.7	33.48	0.2264	A	0.9794
297.5	33.61	1.685	A	0.9794
295.5	33.84	1.433	A	0.9794
291.3	34.33	0.3877	A	0.9794
285.1	35.07	56.23	A	0.9794
269.4	37.12	0.0367	A	0.9794
256.8	38.94	5.101	A	0.9794
251.3	39.79	9.554	A	0.9794
242.9	41.17	0.5508	A	0.9794
216.4	46.2	0.0912	A	0.9794
172.7	57.9	0.8249	A	0.9794
164.1	60.92	1.123	A	0.9794
161.4	61.95	1.255	A	0.9794
150.7	66.35	0.2682	A	0.9794
145.6	68.67	0.8631	A	0.9794
136.5	73.28	0.8712	A	0.9794
129.7	77.09	3.31	A	0.9794
126.8	78.88	0.4015	A	0.9794
110.7	90.37	0.7467	A	0.9794
102.5	97.54	0.367	A	0.9794
80.01	125	0.5621	A	0.9794
72.09	138.7	0.0687	A	0.9794
70.91	141	0.012	A	0.9794
63.67	157.1	0.0213	A	0.9794
51.38	194.6	0.0935	A	0.9794
48.65	205.5	0.0601	A	0.9794
27.41	364.9	0.0042	A	0.9794
22.69	440.8	0.0083	A	0.9794
11.46	872.9	0.0005	A	0.9794
10.08	992	0.0429	A	0.9794
6.135	1630	0.0059	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