NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3143	3.182	0.0075	A	0.9597
3143	3.182	21.75	B	0.9597
3115	3.211	0.1609	A	0.9597
3114	3.211	101.5	B	0.9597
3110	3.215	0.292	A	0.9597
3110	3.215	83.82	B	0.9597
3107	3.219	4.02	B	0.9597
3107	3.219	0.0429	A	0.9597
3100	3.226	0.215	A	0.9597
3100	3.226	23.86	B	0.9597
3095	3.231	21.96	B	0.9597
3095	3.231	0.0001	A	0.9597
3093	3.233	0.0283	A	0.9597
3092	3.234	8.934	B	0.9597
3090	3.237	3.738	B	0.9597
3089	3.237	0.0024	A	0.9597
3083	3.243	0.0199	A	0.9597
3083	3.243	3.449	B	0.9597
3073	3.254	0.0073	A	0.9597
3073	3.254	99.17	B	0.9597
3063	3.264	0.3868	A	0.9597
3063	3.264	5.791	B	0.9597
3063	3.265	0.1475	A	0.9597
3063	3.265	69.65	B	0.9597
3059	3.269	0.0076	A	0.9597
3059	3.269	2.372	B	0.9597
1615	6.191	2.941	B	0.9691
1615	6.191	0.0001	A	0.9691
1606	6.229	15.98	B	0.9691
1605	6.23	0.0676	A	0.9691
1602	6.24	5.178	B	0.9691
1602	6.241	0.1963	A	0.9691
1602	6.244	0.0442	A	0.9691
1601	6.245	23.18	B	0.9691
1596	6.264	37.58	B	0.9691
1596	6.264	0.02	A	0.9691
1589	6.293	8.382	B	0.9691
1588	6.299	0.0151	A	0.9691
1586	6.304	0.0282	A	0.9691
1585	6.31	3.21	B	0.9691
1582	6.322	0.0004	A	0.9691
1556	6.426	1.109	B	0.9691
1554	6.437	0.008	A	0.9691
1545	6.472	1.703	B	0.9691
1528	6.546	0.0145	A	0.9691
1520	6.578	14.25	B	0.9691
1505	6.644	2.045	B	0.9691
1498	6.673	0.0672	A	0.9691
1493	6.696	4.492	B	0.9691
1491	6.706	0.0566	A	0.9691
1482	6.746	0.0298	A	0.9691
1477	6.771	26.61	B	0.9691
1476	6.776	0	A	0.9691
1469	6.808	13.64	B	0.9691
1460	6.849	11.15	B	0.9691
1448	6.905	0.007	A	0.9691
1442	6.936	0.0016	A	0.9691
1438	6.956	0.0633	A	0.9691
1419	7.047	53.65	B	0.9691
1419	7.05	16.66	B	0.9691
1405	7.116	0.0003	A	0.9691
1399	7.147	76.91	B	0.9691
1387	7.21	22.7	B	0.9691
1383	7.23	0.0098	A	0.9691
1372	7.287	0.0262	A	0.9691
1370	7.3	0.1773	B	0.9691
1363	7.336	0.0135	A	0.9691
1357	7.369	0.1232	A	0.9691
1355	7.379	2.725	B	0.9691
1353	7.39	3.955	B	0.9691
1346	7.431	0.0011	A	0.9691
1342	7.452	0.0208	A	0.9691
1338	7.476	1.175	B	0.9691
1332	7.508	0.0044	A	0.9691
1331	7.512	1.627	B	0.9691
1328	7.532	19.69	B	0.9691
1324	7.553	0.0011	A	0.9691
1317	7.595	13.15	B	0.9691
1312	7.62	0.0038	A	0.9691
1311	7.63	9.399	B	0.9691
1308	7.645	0.0146	A	0.9691
1300	7.694	1.583	B	0.9691
1294	7.728	0	A	0.9691
1280	7.811	0.001	A	0.9691
1279	7.816	0.2993	B	0.9691
1265	7.907	12.63	B	0.9691
1262	7.925	0.0998	A	0.9691
1258	7.95	0.0033	A	0.9691
1251	7.995	6.893	B	0.9691
1250	7.999	1.375	B	0.9691
1239	8.069	0.0009	A	0.9691
1238	8.08	1.701	B	0.9691
1237	8.085	0.0029	A	0.9691
1227	8.149	0.0001	A	0.9691
1225	8.164	6.417	B	0.9691
1202	8.321	0.0005	A	0.9691
1199	8.339	0.7711	B	0.9691
1185	8.44	0.0002	A	0.9691
1184	8.444	0.4614	B	0.9691
1176	8.505	0.0021	A	0.9691
1171	8.541	8.022	B	0.9691
1164	8.589	0.008	A	0.9691
1159	8.63	0.7656	B	0.9691
1147	8.715	0.0066	A	0.9691
1143	8.75	0.6101	B	0.9691
1128	8.867	10.12	B	0.9691
1125	8.892	0.0001	A	0.9691
1111	9	6.969	B	0.9691
1111	9.003	0.0718	A	0.9691
1108	9.026	4.664	B	0.9691
1091	9.162	0.0043	A	0.9691
1084	9.226	1.113	B	0.9691
1079	9.265	0	A	0.9794
1078	9.278	0.0016	A	0.9691
1077	9.284	1.722	B	0.9794
1063	9.408	7.534	B	0.9794
1061	9.426	0.0109	A	0.9794
1048	9.546	1.243	B	0.9794
1032	9.688	0.0003	A	0.9794
1007	9.931	0.0029	A	0.9794
1007	9.935	1.207	B	0.9794
990.7	10.09	0.943	B	0.9794
957.9	10.44	0.0216	A	0.9794
957.8	10.44	0.0006	B	0.9794
950.4	10.52	0.0133	A	0.9794
940.9	10.63	0.0019	B	0.9794
939.8	10.64	0.6994	A	0.9794
938.9	10.65	0.408	A	0.9794
937.8	10.66	0.0686	B	0.9794
919.6	10.87	0.08	B	0.9794
919.1	10.88	0.5835	A	0.9794
917	10.91	3.638	B	0.9794
900.1	11.11	0.0339	A	0.9794
898.9	11.12	0.0498	B	0.9794
875.3	11.42	0.0682	A	0.9794
874.4	11.44	0.1298	B	0.9794
872.6	11.46	0.1438	B	0.9794
869.7	11.5	1.756	A	0.9794
863	11.59	0.0798	A	0.9794
861.2	11.61	0.01	B	0.9794
851.5	11.74	0.0003	A	0.9794
850	11.76	4.324	B	0.9794
846.7	11.81	0.0697	B	0.9794
846	11.82	0.0047	A	0.9794
825.9	12.11	0	A	0.9794
808.9	12.36	0.0591	B	0.9794
805.5	12.41	0.2016	A	0.9794
800.8	12.49	3.067	B	0.9794
800.3	12.5	0.0892	B	0.9794
799.7	12.5	75.08	A	0.9794
797.1	12.55	0.0749	B	0.9794
795.1	12.58	45.35	A	0.9794
789.5	12.67	0.735	A	0.9794
788.2	12.69	0.5245	B	0.9794
784.3	12.75	24.39	A	0.9794
764.7	13.08	9.418	B	0.9794
756.7	13.21	81.93	A	0.9794
756.5	13.22	0.3013	B	0.9794
750.2	13.33	1.68	A	0.9794
746.1	13.4	52.51	A	0.9794
745.9	13.41	0.95	B	0.9794
735.8	13.59	0.0008	A	0.9794
734.6	13.61	0.0859	B	0.9794
733.1	13.64	0.9	A	0.9794
724.7	13.8	5.601	A	0.9794
720.9	13.87	0.1629	B	0.9794
714.8	13.99	0.0154	A	0.9794
714.4	14	0.0229	B	0.9794
712.3	14.04	7.286	B	0.9794
697.2	14.34	1.941	B	0.9794
695	14.39	0.048	B	0.9794
692.3	14.44	0.1551	B	0.9794
689.2	14.51	0.126	A	0.9794
688.4	14.53	7.575	A	0.9794
673.9	14.84	0.0537	A	0.9794
664.2	15.06	3.746	B	0.9794
660.5	15.14	0.0089	A	0.9794
637.9	15.68	0.3138	A	0.9794
632.3	15.82	2.7	B	0.9794
629.3	15.89	1.206	B	0.9794
623.5	16.04	19.04	B	0.9794
623.5	16.04	0.004	A	0.9794
617.6	16.19	0.0653	A	0.9794
614.9	16.26	0.1845	A	0.9794
612.3	16.33	0.0318	B	0.9794
610.4	16.38	0.0082	B	0.9794
607.1	16.47	0.017	A	0.9794
601.8	16.62	0.0118	B	0.9794
581.1	17.21	3.043	A	0.9794
572.8	17.46	0.0171	A	0.9794
568.9	17.58	0.4607	B	0.9794
565.4	17.69	0.0021	A	0.9794
560.1	17.85	32.04	B	0.9794
557.6	17.94	0.2751	B	0.9794
551.7	18.12	3.533	B	0.9794
537.5	18.61	0.0015	A	0.9794
531.3	18.82	0.7631	B	0.9794
525.9	19.01	0.006	A	0.9794
518.3	19.3	0.029	B	0.9794
517.2	19.33	0.0531	A	0.9794
513.1	19.49	0.1916	A	0.9794
499.9	20	3.407	B	0.9794
491.1	20.36	0.1871	B	0.9794
488	20.49	0.0182	A	0.9794
487.8	20.5	0.0805	B	0.9794
479.8	20.84	0.3791	A	0.9794
454.5	22	0.8664	B	0.9794
451.3	22.16	0.3996	A	0.9794
440	22.73	0.0408	B	0.9794
439.4	22.76	1.335	A	0.9794
435.4	22.97	3.238	B	0.9794
429.6	23.27	0.0119	A	0.9794
420.8	23.76	0.0586	B	0.9794
410.8	24.34	0.0016	A	0.9794
407.6	24.53	0.1629	B	0.9794
378.8	26.4	0.2679	A	0.9794
364.7	27.42	0.0674	A	0.9794
344.1	29.06	0.198	A	0.9794
343.3	29.13	0.1351	B	0.9794
337.6	29.62	1.27	A	0.9794
326.3	30.65	0.0089	B	0.9794
322.2	31.04	0.0215	B	0.9794
318.4	31.41	0.1286	B	0.9794
318.3	31.42	0.0009	A	0.9794
294.9	33.91	0.0013	A	0.9794
294.7	33.94	0.009	B	0.9794
291	34.36	0.0427	B	0.9794
283.1	35.33	0.4945	A	0.9794
269.7	37.08	0.0245	B	0.9794
265	37.74	0.0313	A	0.9794
240.7	41.55	0.0068	A	0.9794
222	45.04	0.3797	B	0.9794
193.4	51.71	0.0072	B	0.9794
178	56.19	0.4499	A	0.9794
172.3	58.05	0.187	A	0.9794
149	67.13	0.3124	A	0.9794
143.8	69.56	0.0016	B	0.9794
142.7	70.09	0.0264	A	0.9794
130	76.94	0.0117	B	0.9794
122.5	81.63	1.962	A	0.9794
119.8	83.5	0.0284	B	0.9794
115.4	86.69	0.0874	A	0.9794
80.49	124.2	0.1274	B	0.9794
76.46	130.8	0.0049	B	0.9794
70.71	141.4	0.1391	A	0.9794
67.11	149	0.0005	B	0.9794
56.2	177.9	0.8015	A	0.9794
30.5	327.9	0.0003	B	0.9794
30.44	328.5	0.0758	A	0.9794
9.589	1043	0.0001	B	0.9794
8.515	1174	0	A	0.9794
4.641	2155	0.0035	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