NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3133	3.192	16.92	A	0.9597
3122	3.203	34.28	A	0.9597
3113	3.212	0.8847	A	0.9597
3102	3.224	110.1	A	0.9597
3100	3.226	119.3	A	0.9597
3096	3.23	123.5	A	0.9597
3094	3.232	15.85	A	0.9597
3091	3.235	29.23	A	0.9597
3089	3.237	7.707	A	0.9597
3089	3.238	9.623	A	0.9597
3084	3.243	6.777	A	0.9597
3082	3.245	10	A	0.9597
3079	3.248	21.25	A	0.9597
3078	3.249	3.117	A	0.9597
3076	3.251	2.681	A	0.9597
3067	3.261	5.89	A	0.9597
3064	3.264	6.567	A	0.9597
3062	3.266	74.77	A	0.9597
3059	3.269	65.02	A	0.9597
3057	3.272	54.15	A	0.9597
3055	3.273	87.3	A	0.9597
3045	3.284	1.886	A	0.9597
3043	3.286	17.88	A	0.9597
3039	3.29	23.53	A	0.9597
3039	3.291	19.05	A	0.9597
3037	3.292	69.33	A	0.9597
1611	6.209	10.08	A	0.9691
1607	6.222	3.604	A	0.9691
1604	6.236	8.789	A	0.9691
1603	6.239	204.6	A	0.9691
1593	6.276	274.4	A	0.9691
1584	6.313	344.9	A	0.9691
1580	6.329	72.47	A	0.9691
1573	6.357	351.7	A	0.9691
1572	6.363	148.7	A	0.9691
1566	6.384	379.8	A	0.9691
1559	6.414	58.61	A	0.9691
1548	6.458	10.25	A	0.9691
1539	6.497	186.8	A	0.9691
1533	6.523	46.73	A	0.9691
1523	6.564	358.8	A	0.9691
1514	6.605	111.8	A	0.9691
1507	6.636	167.9	A	0.9691
1503	6.655	4.362	A	0.9691
1496	6.684	16.62	A	0.9691
1483	6.745	22.25	A	0.9691
1477	6.77	110.5	A	0.9691
1469	6.809	8.995	A	0.9691
1466	6.821	51.4	A	0.9691
1459	6.853	15.39	A	0.9691
1457	6.863	13.48	A	0.9691
1452	6.889	242.4	A	0.9691
1443	6.928	192.4	A	0.9691
1435	6.971	133.8	A	0.9691
1434	6.975	262.3	A	0.9691
1429	6.999	188.9	A	0.9691
1425	7.02	73.15	A	0.9691
1409	7.097	1.361	A	0.9691
1395	7.17	82.26	A	0.9691
1375	7.273	76.52	A	0.9691
1371	7.295	64.79	A	0.9691
1363	7.335	104.8	A	0.9691
1360	7.355	40.4	A	0.9691
1347	7.422	42.87	A	0.9691
1346	7.432	212.9	A	0.9691
1341	7.459	87.54	A	0.9691
1331	7.515	29.22	A	0.9691
1326	7.543	246.8	A	0.9691
1325	7.546	38.94	A	0.9691
1322	7.566	0.2314	A	0.9691
1318	7.588	34.63	A	0.9691
1312	7.623	205.9	A	0.9691
1305	7.661	840.9	A	0.9691
1302	7.683	827.3	A	0.9691
1298	7.703	65.05	A	0.9691
1289	7.76	653.3	A	0.9691
1277	7.829	3.547	A	0.9691
1271	7.865	109.6	A	0.9691
1268	7.889	54.46	A	0.9691
1260	7.939	84.97	A	0.9691
1257	7.957	52.12	A	0.9691
1250	8.001	300.3	A	0.9691
1244	8.039	12.41	A	0.9691
1236	8.092	37.19	A	0.9691
1227	8.15	417.8	A	0.9691
1221	8.187	447.9	A	0.9691
1217	8.215	140.1	A	0.9691
1202	8.318	674.2	A	0.9691
1191	8.398	209.9	A	0.9691
1186	8.431	88.16	A	0.9691
1173	8.526	212.7	A	0.9691
1170	8.55	108.3	A	0.9691
1165	8.583	33.36	A	0.9691
1160	8.619	16.94	A	0.9691
1158	8.637	18.98	A	0.9691
1149	8.7	330.7	A	0.9691
1145	8.737	727.7	A	0.9691
1124	8.895	46.28	A	0.9691
1119	8.939	126.2	A	0.9691
1113	8.983	4.821	A	0.9691
1109	9.02	55.34	A	0.9691
1099	9.096	24.39	A	0.9691
1085	9.218	7.97	A	0.9691
1079	9.27	5.504	A	0.9691
1071	9.333	26.84	A	0.9794
1064	9.399	0.8073	A	0.9794
1062	9.42	33.18	A	0.9794
1056	9.473	71.97	A	0.9794
1053	9.494	73.23	A	0.9794
1049	9.53	173.4	A	0.9794
1030	9.711	27.83	A	0.9794
997.2	10.03	54.77	A	0.9794
996	10.04	26.1	A	0.9794
991.5	10.09	40.74	A	0.9794
984.6	10.16	44.82	A	0.9794
939.7	10.64	0.0432	A	0.9794
933.5	10.71	0.0339	A	0.9794
930.2	10.75	0.0035	A	0.9794
928.5	10.77	0.051	A	0.9794
924.3	10.82	10.99	A	0.9794
912.7	10.96	1.053	A	0.9794
905.2	11.05	2.533	A	0.9794
899.8	11.11	0.0542	A	0.9794
892.6	11.2	2.348	A	0.9794
888	11.26	36.48	A	0.9794
883.4	11.32	0.2741	A	0.9794
874.7	11.43	45.71	A	0.9794
872.8	11.46	1.747	A	0.9794
858.6	11.65	0.5581	A	0.9794
853	11.72	58.27	A	0.9794
844.7	11.84	2.038	A	0.9794
840.6	11.9	3.97	A	0.9794
838.8	11.92	2.874	A	0.9794
828.9	12.06	0.579	A	0.9794
827.5	12.08	0.0787	A	0.9794
820.5	12.19	13.73	A	0.9794
813.4	12.29	20.66	A	0.9794
794.1	12.59	6.647	A	0.9794
787.1	12.7	5.951	A	0.9794
779.1	12.83	0.8175	A	0.9794
778.9	12.84	5.975	A	0.9794
772.7	12.94	21.92	A	0.9794
768.5	13.01	1.118	A	0.9794
763.9	13.09	1.932	A	0.9794
762.4	13.12	6.669	A	0.9794
757.1	13.21	51.09	A	0.9794
748.2	13.37	27.46	A	0.9794
744.2	13.44	2.5	A	0.9794
742.5	13.47	2.249	A	0.9794
742.2	13.47	114.5	A	0.9794
738.6	13.54	1.498	A	0.9794
733	13.64	1.805	A	0.9794
724.4	13.8	8.509	A	0.9794
721.9	13.85	6.446	A	0.9794
719.1	13.91	13.41	A	0.9794
714.1	14	0.1345	A	0.9794
710.4	14.08	16	A	0.9794
709.3	14.1	15.78	A	0.9794
704.3	14.2	1.332	A	0.9794
693	14.43	2.844	A	0.9794
691.2	14.47	3.655	A	0.9794
689.2	14.51	1.799	A	0.9794
673.4	14.85	12.27	A	0.9794
666.1	15.01	1.168	A	0.9794
656	15.25	2.634	A	0.9794
652.2	15.33	2.54	A	0.9794
639.5	15.64	14.15	A	0.9794
629.7	15.88	7.917	A	0.9794
627	15.95	4.009	A	0.9794
622.5	16.06	4.293	A	0.9794
618.8	16.16	6.472	A	0.9794
613.9	16.29	0.3777	A	0.9794
610.9	16.37	31.77	A	0.9794
605.3	16.52	2.594	A	0.9794
590.9	16.92	1.034	A	0.9794
579.8	17.25	5.901	A	0.9794
576.9	17.33	3.757	A	0.9794
568.4	17.59	7.184	A	0.9794
557.3	17.95	1.185	A	0.9794
556.8	17.96	3.099	A	0.9794
552.3	18.11	0.8369	A	0.9794
542.2	18.44	1.422	A	0.9794
532.7	18.77	0.3911	A	0.9794
521.6	19.17	0.4297	A	0.9794
517.2	19.33	4.37	A	0.9794
507.9	19.69	2.171	A	0.9794
489	20.45	0.4932	A	0.9794
488.2	20.48	2.912	A	0.9794
483.8	20.67	0.4652	A	0.9794
469.8	21.29	0.4661	A	0.9794
463	21.6	0.4543	A	0.9794
455.8	21.94	2.127	A	0.9794
453.7	22.04	13.16	A	0.9794
448.9	22.28	2.552	A	0.9794
442	22.62	3.946	A	0.9794
432	23.15	0.3733	A	0.9794
429.2	23.3	18.41	A	0.9794
426.2	23.46	10.19	A	0.9794
412	24.27	0.5999	A	0.9794
401.6	24.9	15.31	A	0.9794
383.9	26.05	0.6644	A	0.9794
366.9	27.26	1.505	A	0.9794
340.6	29.36	0.6498	A	0.9794
324.3	30.84	0.7287	A	0.9794
312.8	31.97	1.03	A	0.9794
311.3	32.12	1.919	A	0.9794
296.7	33.7	21.8	A	0.9794
295.5	33.84	0.0573	A	0.9794
289.3	34.56	0.0938	A	0.9794
282.3	35.42	2.23	A	0.9794
275.4	36.31	0.0924	A	0.9794
272.8	36.66	10.33	A	0.9794
253.3	39.48	0.5167	A	0.9794
243	41.15	4.614	A	0.9794
205.6	48.65	0.3322	A	0.9794
182.9	54.67	0.353	A	0.9794
174.5	57.32	0.091	A	0.9794
156	64.12	0.2353	A	0.9794
150.4	66.48	0.8316	A	0.9794
147.3	67.91	1.398	A	0.9794
143.8	69.52	0.1338	A	0.9794
126.2	79.27	0.0668	A	0.9794
111.6	89.64	0.6165	A	0.9794
88.92	112.5	0.0116	A	0.9794
73.31	136.4	0.0164	A	0.9794
68.49	146	0.119	A	0.9794
65.09	153.6	0.0919	A	0.9794
59.2	168.9	0.146	A	0.9794
51.25	195.1	0.1991	A	0.9794
38.14	262.2	0.0281	A	0.9794
29.13	343.3	0.0077	A	0.9794
22.28	448.9	0.0526	A	0.9794
9.188	1088	0.0037	A	0.9794
6.863	1457	0.0054	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