NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3094	3.232	128.9	A₁	0.9597
3093	3.233	35.44	B₂	0.9597
3074	3.253	3.232	A₁	0.9597
3074	3.253	0.1168	B₂	0.9597
3052	3.276	20.65	A₁	0.9597
3052	3.277	373.8	B₂	0.9597
3051	3.278	165.7	A₁	0.9597
3051	3.278	20.44	B₂	0.9597
3044	3.286	68.9	A₁	0.9597
3039	3.29	5.977	B₂	0.9597
3038	3.292	38.71	A₁	0.9597
3037	3.293	26.24	A₁	0.9597
3037	3.293	69.47	B₂	0.9597
3034	3.296	49.56	B₂	0.9597
3034	3.296	11.61	A₁	0.9597
3033	3.297	7.201	B₂	0.9597
3031	3.3	0.31	A₁	0.9597
3031	3.3	10.09	B₂	0.9597
3029	3.301	0.7063	A₁	0.9597
3029	3.301	1.049	B₂	0.9597
1618	6.18	13.7	A₁	0.9691
1617	6.184	10.62	B₂	0.9691
1605	6.229	7.207	A₁	0.9691
1604	6.235	2.004	B₂	0.9691
1601	6.248	1.915	A₁	0.9691
1594	6.273	27.03	A₁	0.9691
1590	6.288	398.4	B₂	0.9691
1587	6.299	148.4	A₁	0.9691
1587	6.301	2.107	B₂	0.9691
1570	6.369	5.194	A₁	0.9691
1562	6.403	16.67	B₂	0.9691
1556	6.427	1.77	A₁	0.9691
1550	6.454	23.99	B₂	0.9691
1540	6.494	1.231	A₁	0.9691
1525	6.559	0.5133	A₁	0.9691
1523	6.564	110.1	B₂	0.9691
1518	6.586	1.643	A₁	0.9691
1514	6.606	150.8	B₂	0.9691
1499	6.672	70.04	B₂	0.9691
1487	6.724	20.33	A₁	0.9691
1486	6.73	31.88	B₂	0.9691
1484	6.738	0.2799	A₁	0.9691
1476	6.775	35.38	B₂	0.9691
1468	6.81	0.5941	A₁	0.9691
1467	6.816	14.01	B₂	0.9691
1458	6.861	63.68	B₂	0.9691
1453	6.883	0.0371	A₁	0.9691
1450	6.898	20.99	A₁	0.9691
1440	6.946	1.244	B₂	0.9691
1431	6.986	38.34	B₂	0.9691
1429	6.999	1.901	A₁	0.9691
1424	7.02	1.418	A₁	0.9691
1418	7.05	20.09	B₂	0.9691
1411	7.088	0.5502	A₁	0.9691
1407	7.108	36.42	B₂	0.9691
1404	7.123	2.462	B₂	0.9691
1397	7.156	0.5301	A₁	0.9691
1393	7.179	3.718	B₂	0.9691
1391	7.187	10.7	A₁	0.9691
1387	7.207	6.19	B₂	0.9691
1383	7.231	8.126	A₁	0.9691
1379	7.253	3.056	A₁	0.9691
1377	7.263	57.4	B₂	0.9691
1371	7.296	1.216	A₁	0.9691
1362	7.345	19.72	B₂	0.9691
1356	7.376	15.02	A₁	0.9691
1353	7.391	10.1	B₂	0.9691
1348	7.418	0.0385	A₁	0.9691
1348	7.419	0.1027	B₂	0.9691
1342	7.453	20.82	B₂	0.9691
1340	7.464	46.47	A₁	0.9691
1329	7.522	80.53	A₁	0.9691
1324	7.553	56.32	B₂	0.9691
1316	7.601	2.751	B₂	0.9691
1312	7.62	253.4	A₁	0.9691
1308	7.647	374.7	B₂	0.9691
1306	7.656	17.54	A₁	0.9691
1294	7.727	16.97	A₁	0.9691
1287	7.767	179.6	B₂	0.9691
1278	7.827	3.075	A₁	0.9691
1274	7.849	33.28	B₂	0.9691
1268	7.889	10.88	A₁	0.9691
1262	7.923	484.2	B₂	0.9691
1252	7.986	23.02	B₂	0.9691
1243	8.044	1.695	A₁	0.9691
1242	8.052	53.94	B₂	0.9691
1230	8.13	42.23	A₁	0.9691
1219	8.203	52.85	A₁	0.9691
1214	8.234	24.76	B₂	0.9691
1209	8.274	190.4	B₂	0.9691
1201	8.328	16.54	A₁	0.9691
1188	8.418	16.58	A₁	0.9691
1182	8.463	11.13	B₂	0.9691
1172	8.536	32.49	A₁	0.9691
1168	8.563	109.6	B₂	0.9691
1166	8.573	43.67	B₂	0.9691
1153	8.673	19.49	A₁	0.9691
1147	8.716	15.12	B₂	0.9691
1145	8.736	1.774	A₁	0.9691
1136	8.802	2.498	A₁	0.9691
1135	8.809	11.45	B₂	0.9691
1132	8.834	353.6	B₂	0.9691
1118	8.947	0.9215	B₂	0.9691
1117	8.951	7.386	A₁	0.9691
1093	9.147	1.363	A₁	0.9691
1082	9.244	43.72	B₂	0.9691
1060	9.434	2.706	A₁	0.9794
1049	9.534	6.737	B₂	0.9794
1043	9.589	0.0007	A₁	0.9794
1020	9.803	2.44	A₁	0.9794
1018	9.822	0.0635	B₂	0.9794
1006	9.937	14.42	B₂	0.9794
981.3	10.19	0.3686	A₁	0.9794
931	10.74	0.0059	B₁	0.9794
930.9	10.74	0	A₂	0.9794
925.2	10.81	0.0108	B₁	0.9794
924.6	10.82	0	A₂	0.9794
922.9	10.84	1.317	A₁	0.9794
920.9	10.86	0.0165	B₂	0.9794
911.8	10.97	0.6649	B₁	0.9794
907.2	11.02	0	A₂	0.9794
900.6	11.1	0.1832	B₂	0.9794
896.3	11.16	0.8423	A₁	0.9794
889.8	11.24	2.588	B₁	0.9794
883.3	11.32	0	A₂	0.9794
860.6	11.62	3.067	A₁	0.9794
852.3	11.73	131.2	B₁	0.9794
851.1	11.75	0	A₂	0.9794
843.4	11.86	0.1556	A₁	0.9794
834.8	11.98	1.791	B₂	0.9794
833.8	11.99	6.336	B₁	0.9794
817	12.24	78.28	B₁	0.9794
816.8	12.24	0	A₂	0.9794
813.1	12.3	0.0101	B₂	0.9794
811	12.33	0.0299	A₁	0.9794
806.3	12.4	0.8372	B₁	0.9794
804	12.44	0.0602	B₂	0.9794
802	12.47	0	A₂	0.9794
785.9	12.72	11.68	B₁	0.9794
782.6	12.78	0.8362	A₁	0.9794
773.4	12.93	0	A₂	0.9794
771.3	12.96	0.0048	B₁	0.9794
768.6	13.01	0	A₂	0.9794
766.9	13.04	3.616	B₂	0.9794
759.9	13.16	0	A₂	0.9794
755.9	13.23	0.27	B₁	0.9794
751.2	13.31	0	A₂	0.9794
748.9	13.35	0.0041	A₁	0.9794
743.3	13.45	3.671	B₁	0.9794
739.3	13.53	2.085	B₁	0.9794
732.7	13.65	0	A₂	0.9794
723.7	13.82	0.031	B₂	0.9794
718.5	13.92	2.254	B₁	0.9794
708.9	14.11	0	A₂	0.9794
703.1	14.22	1.622	B₂	0.9794
697.6	14.33	0.0239	B₁	0.9794
689	14.51	0.0656	B₂	0.9794
688.4	14.53	1.182	A₁	0.9794
685.9	14.58	0	A₂	0.9794
680.2	14.7	0.0085	A₁	0.9794
665.7	15.02	0	A₂	0.9794
662.8	15.09	1.023	B₂	0.9794
658.9	15.18	0.0219	A₁	0.9794
648.6	15.42	2.479	B₁	0.9794
630.6	15.86	5.944	A₁	0.9794
622	16.08	2.041	B₂	0.9794
620.8	16.11	1.269	B₁	0.9794
620	16.13	0	A₂	0.9794
611.2	16.36	0.6346	B₁	0.9794
604.9	16.53	0.2882	B₂	0.9794
604.4	16.54	0.2469	A₁	0.9794
600.9	16.64	1.531	B₁	0.9794
598.2	16.72	0	A₂	0.9794
591.5	16.9	2.346	B₂	0.9794
590.1	16.95	1.271	B₁	0.9794
588.3	17	0	A₂	0.9794
584.9	17.1	0.0002	A₁	0.9794
582.9	17.16	4.837	B₁	0.9794
577.6	17.31	21.67	B₂	0.9794
574.2	17.42	0.0679	B₁	0.9794
566.2	17.66	3.615	B₁	0.9794
565.8	17.67	0	A₂	0.9794
557.8	17.93	0	A₂	0.9794
543.9	18.38	0.3054	A₁	0.9794
543.7	18.39	0	A₂	0.9794
540.9	18.49	1.799	B₁	0.9794
530	18.87	0.072	A₁	0.9794
525	19.05	1.662	B₂	0.9794
522.4	19.14	0.0212	A₁	0.9794
518.7	19.28	0	A₂	0.9794
516.4	19.36	0.0338	B₁	0.9794
506.6	19.74	16.56	B₂	0.9794
496.3	20.15	3.53	A₁	0.9794
493.5	20.26	3.213	B₂	0.9794
484.9	20.62	2.123	B₂	0.9794
480.3	20.82	2.791	A₁	0.9794
460.1	21.74	0	A₂	0.9794
458.7	21.8	0.0246	B₁	0.9794
433.7	23.06	1.203	B₂	0.9794
427.4	23.4	0	A₂	0.9794
422.3	23.68	0.3304	B₂	0.9794
421	23.75	0.3321	A₁	0.9794
402.6	24.84	1.827	B₁	0.9794
396.2	25.24	0	A₂	0.9794
388.9	25.71	0.2025	B₁	0.9794
388.2	25.76	0	A₂	0.9794
385.8	25.92	0.1594	B₁	0.9794
385.4	25.95	0	A₂	0.9794
367.7	27.2	0.3567	A₁	0.9794
363.7	27.5	0.3258	B₁	0.9794
346.4	28.87	0.0379	B₁	0.9794
345.3	28.96	1.322	A₁	0.9794
330	30.31	0.6098	B₂	0.9794
316.5	31.59	18.22	B₂	0.9794
314	31.85	0	A₂	0.9794
311.3	32.12	0	A₂	0.9794
303.2	32.98	0.1038	B₁	0.9794
300.4	33.29	0.3189	A₁	0.9794
289.2	34.58	0.6864	B₁	0.9794
271.5	36.83	2.436	B₂	0.9794
259	38.62	0	A₂	0.9794
252	39.69	1.071	B₁	0.9794
230.4	43.4	4.276	B₂	0.9794
229.9	43.49	1.061	B₁	0.9794
227.2	44	0	A₂	0.9794
226.1	44.24	0.3897	A₁	0.9794
201.5	49.64	15.38	A₁	0.9794
200.6	49.86	0	A₂	0.9794
186.8	53.54	0.006	B₁	0.9794
176.4	56.68	1.098	B₁	0.9794
154.7	64.66	0	A₂	0.9794
142.5	70.18	0.0117	B₁	0.9794
113.4	88.19	0	A₂	0.9794
101.4	98.61	0.0094	B₁	0.9794
89.99	111.1	0	A₂	0.9794
65.89	151.8	0.1708	B₁	0.9794
63.04	158.6	0	A₂	0.9794
52.53	190.4	0.3356	B₁	0.9794
29.08	343.9	0	A₂	0.9794
23.43	426.7	0.0168	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