NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3133	3.192	41.08	A₁	0.9597
3128	3.197	41.92	A₁	0.9597
3127	3.198	60.8	B₂	0.9597
3127	3.198	0.9827	A₁	0.9597
3126	3.199	6.478	B₂	0.9597
3120	3.205	13.64	A₁	0.9597
3118	3.207	11.63	B₂	0.9597
3118	3.207	0.007	A₁	0.9597
3108	3.218	4.782	B₂	0.9597
3107	3.218	0.8893	B₂	0.9597
3104	3.221	0.0003	A₁	0.9597
3104	3.222	7.118	B₂	0.9597
3101	3.224	6.578	A₁	0.9597
3098	3.228	4.349	B₂	0.9597
3096	3.23	0.0104	A₁	0.9597
3096	3.23	3.064	B₂	0.9597
3086	3.241	8.458	A₁	0.9597
3086	3.241	23.93	B₂	0.9597
3082	3.244	23.06	A₁	0.9597
3081	3.246	4.298	B₂	0.9597
3074	3.253	2.126	A₁	0.9597
3074	3.253	0.8109	B₂	0.9597
1614	6.195	0.0387	B₂	0.9691
1613	6.199	0.0031	A₁	0.9691
1605	6.231	304.2	B₂	0.9691
1602	6.24	0.3728	A₁	0.9691
1591	6.285	34.7	B₂	0.9691
1587	6.299	17.26	B₂	0.9691
1587	6.3	89.64	A₁	0.9691
1581	6.325	64.62	A₁	0.9691
1576	6.346	311.8	A₁	0.9691
1575	6.348	403.3	B₂	0.9691
1558	6.419	29.81	B₂	0.9691
1554	6.435	0.561	A₁	0.9691
1544	6.478	0.7164	B₂	0.9691
1540	6.496	3.485	A₁	0.9691
1538	6.503	6.995	A₁	0.9691
1533	6.523	0.1601	A₁	0.9691
1526	6.555	27.19	B₂	0.9691
1501	6.662	5.538	A₁	0.9691
1494	6.692	117	B₂	0.9691
1491	6.709	59.24	B₂	0.9691
1484	6.738	4.058	A₁	0.9691
1478	6.766	51.4	B₂	0.9691
1469	6.806	5.862	B₂	0.9691
1465	6.824	83.9	B₂	0.9691
1463	6.837	13.32	A₁	0.9691
1448	6.907	23.98	A₁	0.9691
1441	6.94	6.694	A₁	0.9691
1440	6.946	19.53	B₂	0.9691
1429	6.999	3.01	B₂	0.9691
1422	7.031	0.7159	A₁	0.9691
1412	7.083	1.663	B₂	0.9691
1405	7.116	0.4063	A₁	0.9691
1397	7.157	38.14	A₁	0.9691
1392	7.185	1.938	B₂	0.9691
1384	7.227	9.393	B₂	0.9691
1371	7.295	4.037	A₁	0.9691
1367	7.315	49.26	A₁	0.9691
1365	7.326	7.264	B₂	0.9691
1362	7.341	47.49	A₁	0.9691
1349	7.415	93.78	B₂	0.9691
1346	7.432	4.243	A₁	0.9691
1344	7.443	52.44	B₂	0.9691
1340	7.465	12.54	A₁	0.9691
1337	7.48	21.99	B₂	0.9691
1337	7.48	15.61	A₁	0.9691
1332	7.507	4.778	A₁	0.9691
1330	7.518	222.4	B₂	0.9691
1318	7.587	10.7	B₂	0.9691
1317	7.594	114.7	A₁	0.9691
1300	7.695	68.41	B₂	0.9691
1295	7.721	227.4	A₁	0.9691
1286	7.779	14.93	A₁	0.9691
1277	7.829	53.05	A₁	0.9691
1269	7.881	16.34	B₂	0.9691
1265	7.905	540.3	A₁	0.9691
1260	7.937	0.5446	B₂	0.9691
1254	7.977	0.0252	A₁	0.9691
1242	8.052	92.76	B₂	0.9691
1241	8.059	7.316	A₁	0.9691
1235	8.1	23.14	A₁	0.9691
1227	8.148	17.4	B₂	0.9691
1219	8.201	108.4	A₁	0.9691
1201	8.325	82.94	B₂	0.9691
1196	8.363	134.1	B₂	0.9691
1192	8.388	10.84	A₁	0.9691
1178	8.492	22.47	B₂	0.9691
1176	8.501	2.055	A₁	0.9691
1167	8.569	21.03	B₂	0.9691
1160	8.618	0.0069	A₁	0.9691
1160	8.622	11.14	B₂	0.9691
1142	8.757	8.749	A₁	0.9691
1139	8.781	17.26	A₁	0.9691
1123	8.903	23.58	B₂	0.9691
1105	9.048	12.6	B₂	0.9691
1094	9.145	20.49	B₂	0.9691
1091	9.163	55.86	A₁	0.9691
1087	9.199	1.464	A₁	0.9794
1079	9.269	46.17	B₂	0.9794
1071	9.334	14.54	B₂	0.9794
1062	9.417	0.7645	A₁	0.9794
1051	9.512	83.49	A₁	0.9794
1050	9.52	29.75	B₂	0.9794
1003	9.974	0.4904	B₂	0.9794
997.3	10.03	1.52	A₁	0.9794
986	10.14	0.1615	B₂	0.9794
978.7	10.22	0.0162	B₁	0.9794
978.5	10.22	0	A₂	0.9794
966.3	10.35	0.0238	B₁	0.9794
958	10.44	0	A₂	0.9794
950.4	10.52	9.975	A₁	0.9794
946.7	10.56	0.2423	B₁	0.9794
940.6	10.63	0	A₂	0.9794
935.5	10.69	0.0096	B₁	0.9794
926.8	10.79	0	A₂	0.9794
925.3	10.81	0.2731	A₁	0.9794
919.9	10.87	0.3553	B₁	0.9794
907.9	11.01	0	A₂	0.9794
900.9	11.1	1.144	B₂	0.9794
891.4	11.22	0.0832	B₁	0.9794
876.5	11.41	0	A₂	0.9794
869	11.51	23.79	B₂	0.9794
850.9	11.75	0	A₂	0.9794
850.8	11.75	0.0524	B₁	0.9794
840.3	11.9	31.7	A₁	0.9794
836.1	11.96	10.71	B₂	0.9794
833.9	11.99	8.077	A₁	0.9794
814.9	12.27	0	A₂	0.9794
814.5	12.28	13.08	B₁	0.9794
805.4	12.42	55.22	B₁	0.9794
803	12.45	0	A₂	0.9794
801.8	12.47	0	A₂	0.9794
799.3	12.51	1.93	B₂	0.9794
783.7	12.76	64.75	B₁	0.9794
768.2	13.02	2.127	B₂	0.9794
760.1	13.16	32.37	A₁	0.9794
758.8	13.18	0	A₂	0.9794
757.1	13.21	125.7	B₁	0.9794
747.2	13.38	0	A₂	0.9794
742.2	13.47	5.751	A₁	0.9794
741	13.5	0.8261	B₁	0.9794
719.1	13.91	0	A₂	0.9794
717.4	13.94	7.64	B₁	0.9794
717.3	13.94	14.07	B₂	0.9794
712.7	14.03	1.642	B₁	0.9794
708	14.12	0	A₂	0.9794
700.8	14.27	0	A₂	0.9794
697.8	14.33	7.931	A₁	0.9794
696.7	14.35	0.5767	B₁	0.9794
669.7	14.93	11.95	B₂	0.9794
665	15.04	0	A₂	0.9794
664.4	15.05	2.433	A₁	0.9794
650.3	15.38	35.01	B₂	0.9794
646.7	15.46	0.1327	B₁	0.9794
639.2	15.64	0	A₂	0.9794
634.2	15.77	14.31	A₁	0.9794
618.4	16.17	10.59	B₂	0.9794
616.7	16.22	0	A₂	0.9794
615.7	16.24	0.0128	B₁	0.9794
608.3	16.44	2.974	A₁	0.9794
607.1	16.47	4.774	B₂	0.9794
605.8	16.51	0	A₂	0.9794
605.6	16.51	0.1013	B₁	0.9794
604.6	16.54	7.828	B₂	0.9794
572	17.48	0	A₂	0.9794
567.5	17.62	0.2523	B₁	0.9794
566.4	17.66	1.7	B₂	0.9794
564.9	17.7	7.673	A₁	0.9794
547.4	18.27	1.164	A₁	0.9794
546.8	18.29	0.014	B₂	0.9794
543.2	18.41	0	A₂	0.9794
538.8	18.56	1.172	B₁	0.9794
538.7	18.56	0	A₂	0.9794
531.1	18.83	0.467	B₂	0.9794
522.1	19.15	0.16	B₁	0.9794
513.5	19.47	0.0055	A₁	0.9794
489.7	20.42	2.956	A₁	0.9794
489.6	20.43	0.007	B₁	0.9794
484.9	20.62	0	A₂	0.9794
467.9	21.37	0	A₂	0.9794
465	21.5	0.3363	B₁	0.9794
463.2	21.59	0.2177	B₂	0.9794
457.7	21.85	0	A₂	0.9794
453.6	22.05	1.502	A₁	0.9794
447.6	22.34	5.215	B₁	0.9794
436.7	22.9	0.7693	B₂	0.9794
399.7	25.02	3.559	B₂	0.9794
390.8	25.59	0	A₂	0.9794
389.2	25.69	2.911	B₂	0.9794
382.5	26.14	0.0146	A₁	0.9794
382.4	26.15	0.0269	B₁	0.9794
358.5	27.89	0	A₂	0.9794
348.4	28.7	0.4615	A₁	0.9794
329.7	30.33	0	A₂	0.9794
318	31.44	0.5092	B₁	0.9794
315.2	31.72	0.9412	A₁	0.9794
297.4	33.63	0	A₂	0.9794
296.7	33.71	1.075	B₂	0.9794
293.5	34.07	0.0058	B₁	0.9794
281.4	35.53	2.243	A₁	0.9794
276.4	36.18	0.6814	B₁	0.9794
262.1	38.15	0	A₂	0.9794
258.3	38.71	1.792	B₁	0.9794
230.9	43.32	0.0365	A₁	0.9794
221.8	45.09	6.309	B₂	0.9794
200.9	49.79	0	A₂	0.9794
192.5	51.95	0.4149	B₂	0.9794
169.8	58.91	0.7259	B₁	0.9794
138.7	72.12	5.423	A₁	0.9794
136.2	73.41	0	A₂	0.9794
134.5	74.33	0.9506	B₁	0.9794
119.4	83.73	0	A₂	0.9794
107.7	92.89	0.0259	B₁	0.9794
79.75	125.4	3.116	B₁	0.9794
73.4	136.2	0	A₂	0.9794
70.95	141	0.0215	B₁	0.9794
36.15	276.6	0	A₂	0.9794
26.97	370.8	0	A₂	0.9794
25.78	387.9	0.2594	B₁	0.9794
13.97	716	0.0191	B₁	0.9794
8.879	1126	0	A₂	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