NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3067	3.26	57.01	A₁	0.9597
3067	3.261	142.1	B₂	0.9597
3067	3.261	76.94	A₁	0.9597
3065	3.262	17.49	B₂	0.9597
3064	3.264	81.61	A₁	0.9597
3064	3.264	20.27	B₂	0.9597
3052	3.277	3.712	A₁	0.9597
3051	3.277	34.8	B₂	0.9597
3050	3.279	7.583	A₁	0.9597
3050	3.279	28.05	B₂	0.9597
3049	3.28	9.44	A₁	0.9597
3048	3.281	16.51	B₂	0.9597
3047	3.281	1.472	A₁	0.9597
3047	3.282	1.934	B₂	0.9597
3046	3.283	2.329	A₁	0.9597
3046	3.283	0.0443	B₂	0.9597
3044	3.285	48.21	A₁	0.9597
3044	3.285	0.0071	B₂	0.9597
2893	3.456	13.54	B₁	0.9597
2877	3.475	59.58	A₁	0.9597
1629	6.137	3.869	A₁	0.9691
1626	6.149	4.943	B₂	0.9691
1617	6.185	10.84	A₁	0.9691
1614	6.194	11.8	A₁	0.9691
1613	6.199	2.294	B₂	0.9691
1596	6.266	4.717	B₂	0.9691
1595	6.268	29.07	A₁	0.9691
1589	6.295	1.349	A₁	0.9691
1586	6.306	16.27	B₂	0.9691
1581	6.326	0.1117	A₁	0.9691
1575	6.349	0.041	A₁	0.9691
1571	6.367	3.339	B₂	0.9691
1562	6.402	6.091	A₁	0.9691
1558	6.417	2.57	B₂	0.9691
1543	6.48	7.132	A₁	0.9691
1530	6.537	0.0612	B₂	0.9691
1520	6.578	0.6561	B₂	0.9691
1506	6.639	2.238	B₂	0.9691
1505	6.642	4.761	A₁	0.9691
1503	6.655	2.493	B₂	0.9691
1487	6.724	0.9401	A₁	0.9691
1486	6.729	0	B₂	0.9691
1474	6.784	1.684	A₁	0.9691
1471	6.798	0.3895	B₂	0.9691
1460	6.847	16.62	A₁	0.9691
1457	6.865	0.9453	B₂	0.9691
1448	6.905	4.797	A₁	0.9691
1441	6.94	0.4883	A₁	0.9691
1439	6.947	0.0446	B₂	0.9691
1437	6.96	17.49	A₁	0.9691
1433	6.978	0.0163	A₁	0.9691
1429	6.996	1.794	B₂	0.9691
1422	7.033	0.9006	B₂	0.9691
1412	7.081	0.3347	A₁	0.9691
1406	7.112	0.7652	B₂	0.9691
1400	7.141	0.0022	A₁	0.9691
1394	7.172	6.088	A₁	0.9691
1394	7.174	0.2725	B₂	0.9691
1392	7.185	0.2231	B₂	0.9691
1390	7.193	1.48	B₂	0.9691
1387	7.21	0.5596	A₁	0.9691
1384	7.225	5.472	A₁	0.9691
1375	7.27	0.007	B₂	0.9691
1368	7.309	0.4174	A₁	0.9691
1368	7.31	0.203	B₂	0.9691
1367	7.317	7.978	A₁	0.9691
1362	7.342	3.26	A₁	0.9691
1360	7.351	5.424	B₂	0.9691
1346	7.428	0.1071	B₂	0.9691
1341	7.456	0.8702	A₁	0.9691
1331	7.513	6.452	B₂	0.9691
1329	7.525	0.9004	A₁	0.9691
1327	7.533	5.532	B₂	0.9691
1313	7.619	0.5096	B₂	0.9691
1307	7.65	33.99	A₁	0.9691
1299	7.7	0.744	A₁	0.9691
1297	7.712	5.872	B₂	0.9691
1285	7.783	0.066	A₁	0.9691
1282	7.802	0.6401	B₂	0.9691
1264	7.909	5.81	B₂	0.9691
1262	7.923	0.3005	A₁	0.9691
1248	8.01	18.29	A₁	0.9691
1229	8.14	0.0007	B₂	0.9691
1223	8.178	6.193	B₂	0.9691
1221	8.19	11.69	A₁	0.9691
1209	8.27	0.7333	B₂	0.9691
1208	8.281	1.163	A₁	0.9691
1198	8.349	0	A₂	0.9691
1188	8.415	0.0068	A₁	0.9691
1187	8.424	1.039	B₂	0.9691
1185	8.439	0.0097	B₂	0.9691
1182	8.457	0.1161	B₂	0.9691
1181	8.467	15.08	A₁	0.9691
1174	8.517	0.0381	A₁	0.9691
1167	8.568	0.5993	A₁	0.9691
1159	8.626	0	B₂	0.9691
1148	8.71	3.264	A₁	0.9691
1148	8.711	19.37	B₂	0.9691
1140	8.771	0.0485	B₂	0.9691
1127	8.871	3.074	B₂	0.9691
1113	8.988	0.0919	A₁	0.9691
1107	9.033	5.398	A₁	0.9691
1091	9.167	1.828	B₂	0.9691
1079	9.271	0.3934	A₁	0.9691
1075	9.303	0.7763	B₂	0.9794
1032	9.686	0.0593	A₁	0.9794
1025	9.759	7.093	A₁	0.9794
1003	9.971	2.652	B₂	0.9794
982.9	10.17	1.22	B₂	0.9794
980	10.2	0.0277	A₁	0.9794
969.4	10.32	0.7934	A₁	0.9794
957.6	10.44	0.2275	B₁	0.9794
957.1	10.45	0	A₂	0.9794
954.9	10.47	1.49	B₁	0.9794
952	10.5	0.027	B₁	0.9794
939.8	10.64	0.2344	B₂	0.9794
937.8	10.66	0	A₂	0.9794
933.6	10.71	0	A₂	0.9794
922.6	10.84	8.613	B₁	0.9794
901.1	11.1	0.7995	B₂	0.9794
891	11.22	0.064	A₁	0.9794
889.9	11.24	137.5	B₁	0.9794
887.8	11.26	0	A₂	0.9794
876.2	11.41	17.56	B₁	0.9794
875.8	11.42	0	A₂	0.9794
858.9	11.64	2.091	A₁	0.9794
854.8	11.7	12.84	B₁	0.9794
847.5	11.8	0	A₂	0.9794
830	12.05	0.3941	B₂	0.9794
825	12.12	0.0038	B₂	0.9794
821.8	12.17	12.41	B₁	0.9794
820.7	12.19	5.702	A₁	0.9794
814.7	12.27	0	A₂	0.9794
808.1	12.37	8.996	B₁	0.9794
807.2	12.39	8.035	B₂	0.9794
792.1	12.62	2.884	A₁	0.9794
790.2	12.65	0	A₂	0.9794
784.9	12.74	22.39	B₁	0.9794
779.6	12.83	0	A₂	0.9794
769.9	12.99	3.978	A₁	0.9794
761.7	13.13	0.073	B₁	0.9794
759.9	13.16	2.739	B₂	0.9794
750.2	13.33	0.1795	B₂	0.9794
743.7	13.45	0	A₂	0.9794
741	13.5	2.534	B₁	0.9794
729.6	13.71	0	A₂	0.9794
729.6	13.71	0.3413	B₁	0.9794
728.2	13.73	0.6884	A₁	0.9794
727.8	13.74	0	A₂	0.9794
714.5	14	0.0029	B₂	0.9794
713	14.02	1.858	B₁	0.9794
703.7	14.21	3.564	A₁	0.9794
695.7	14.37	0	A₂	0.9794
687.5	14.54	0.1734	B₁	0.9794
674.1	14.83	2.125	A₁	0.9794
658.9	15.18	0.0786	B₁	0.9794
657.2	15.21	0	A₂	0.9794
650.8	15.36	0	B₂	0.9794
644.4	15.52	0.3876	B₂	0.9794
636.8	15.7	0.0282	A₁	0.9794
622.5	16.07	2.063	A₁	0.9794
615	16.26	0.6044	B₂	0.9794
607.8	16.45	7.838	A₁	0.9794
607.6	16.46	1.991	B₁	0.9794
607.6	16.46	0	A₂	0.9794
602.2	16.61	1.827	B₁	0.9794
600.8	16.65	0	A₂	0.9794
594.5	16.82	3.624	B₁	0.9794
590.2	16.94	0.5159	B₂	0.9794
582.9	17.15	0	A₂	0.9794
581.9	17.18	6.432	A₁	0.9794
580.9	17.21	0.0139	B₁	0.9794
573.8	17.43	0	A₂	0.9794
571.9	17.49	2.228	B₁	0.9794
561.8	17.8	6.955	B₁	0.9794
560	17.86	0	A₂	0.9794
558.4	17.91	0.0089	B₂	0.9794
554.8	18.02	1.484	B₂	0.9794
541.2	18.48	0.0157	A₁	0.9794
539	18.55	0.9792	B₁	0.9794
536.2	18.65	0	A₂	0.9794
531.8	18.8	0.008	B₁	0.9794
530.4	18.85	4.05	A₁	0.9794
521.5	19.18	0.2191	B₂	0.9794
510.7	19.58	0.9714	B₂	0.9794
483.5	20.68	0	A₂	0.9794
482.4	20.73	1.185	B₂	0.9794
481.8	20.75	0.7416	A₁	0.9794
469.7	21.29	0.4762	A₁	0.9794
464.5	21.53	0.0391	B₂	0.9794
449.9	22.23	0	A₂	0.9794
438.8	22.79	0.0165	A₁	0.9794
419.6	23.83	0.001	B₁	0.9794
414.2	24.15	0.0449	B₂	0.9794
402.1	24.87	0.0146	B₁	0.9794
397.7	25.15	1.055	A₁	0.9794
396.9	25.19	0	A₂	0.9794
388.2	25.76	0	A₂	0.9794
384.5	26.01	1.516	B₁	0.9794
372.1	26.87	0.004	B₁	0.9794
369.1	27.09	0.006	A₁	0.9794
362.4	27.6	0	A₂	0.9794
355.7	28.11	0.0128	B₁	0.9794
350.6	28.52	0.8076	B₁	0.9794
342.4	29.21	0.6599	B₂	0.9794
328.1	30.48	0	A₂	0.9794
324	30.86	1.142	B₂	0.9794
306.3	32.64	0.0058	A₁	0.9794
305.9	32.69	0.361	B₁	0.9794
293.8	34.04	0	A₂	0.9794
279.4	35.79	0.2513	B₁	0.9794
268.1	37.29	8.412	A₁	0.9794
249.5	40.08	0	A₂	0.9794
249.4	40.1	2.478	B₁	0.9794
243.4	41.09	0.0035	B₂	0.9794
232.8	42.95	0	A₂	0.9794
230.3	43.43	0.0581	A₁	0.9794
223.1	44.83	2.2	B₁	0.9794
218.3	45.81	2.171	B₂	0.9794
187.9	53.23	0.8414	B₁	0.9794
187.9	53.23	0	A₂	0.9794
160.8	62.2	0.0134	B₁	0.9794
132.5	75.47	0.1516	B₁	0.9794
132.4	75.52	0	A₂	0.9794
120.1	83.27	0	A₂	0.9794
90.38	110.6	0.1116	B₁	0.9794
71.74	139.4	2.211	B₁	0.9794
68.76	145.4	0	A₂	0.9794
45.07	221.9	0.404	B₁	0.9794
36.89	271.1	0	A₂	0.9794
27.22	367.4	0.1338	B₁	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