NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.177	13.59	A	0.9595
3147	3.178	17.1	A	0.9595
3138	3.187	19.14	A	0.9595
3127	3.198	15.17	A	0.9595
3118	3.207	77.11	A	0.9595
3113	3.212	47.74	A	0.9595
3112	3.214	63.09	A	0.9595
3109	3.216	3.417	A	0.9595
3104	3.221	4.896	A	0.9595
3099	3.226	18.83	A	0.9595
3098	3.228	33.01	A	0.9595
3097	3.229	25.1	A	0.9595
3096	3.23	9.441	A	0.9595
3095	3.231	12.01	A	0.9595
3094	3.232	2.517	A	0.9595
3092	3.234	6.487	A	0.9595
3091	3.236	3.599	A	0.9595
3085	3.241	1.37	A	0.9595
3075	3.252	41.48	A	0.9595
3075	3.252	34.01	A	0.9595
3074	3.253	53.14	A	0.9595
3073	3.254	33.91	A	0.9595
3064	3.264	14.27	A	0.9595
3064	3.264	27.68	A	0.9595
3059	3.269	0.7926	A	0.9595
3059	3.269	1.557	A	0.9595
3059	3.269	0.7286	A	0.9595
3058	3.27	0.5407	A	0.9595
1594	6.274	1.294	A	0.9523
1590	6.291	0.2865	A	0.9523
1588	6.295	1.551	A	0.9523
1586	6.307	7	A	0.9523
1585	6.308	0.0246	A	0.9523
1582	6.323	2.635	A	0.9523
1577	6.341	22.61	A	0.9523
1576	6.344	1.004	A	0.9523
1576	6.347	8.802	A	0.9523
1569	6.372	0.4265	A	0.9523
1565	6.392	3.835	A	0.9523
1559	6.414	1.58	A	0.9523
1556	6.426	0.1965	A	0.9523
1555	6.431	0.7859	A	0.9523
1548	6.458	0.0454	A	0.9523
1543	6.482	4.46	A	0.9523
1535	6.516	2.79	A	0.9523
1523	6.568	6.977	A	0.9523
1512	6.612	10.06	A	0.9523
1506	6.639	18.61	A	0.9523
1492	6.703	15.29	A	0.9523
1487	6.725	30.92	A	0.9523
1482	6.749	5.317	A	0.9523
1477	6.772	5.354	A	0.9523
1473	6.791	9.272	A	0.9523
1461	6.844	4.376	A	0.9523
1457	6.863	14.58	A	0.9523
1452	6.887	9.853	A	0.9523
1447	6.908	2.807	A	0.9523
1442	6.936	0.5146	A	0.9523
1436	6.961	17.71	A	0.9523
1435	6.967	45.92	A	0.9523
1431	6.988	24.11	A	0.9523
1418	7.052	0.3647	A	0.9523
1403	7.126	2.238	A	0.9523
1397	7.156	23.53	A	0.9523
1389	7.2	9.97	A	0.9523
1376	7.267	41.53	A	0.9523
1368	7.31	13.64	A	0.9523
1361	7.349	10.4	A	0.9523
1354	7.387	9.63	A	0.9523
1349	7.414	5.535	A	0.9523
1346	7.429	0.3714	A	0.9523
1333	7.5	6.929	A	0.9523
1331	7.514	0.6953	A	0.9523
1323	7.557	0.6288	A	0.9523
1321	7.569	0.6773	A	0.9523
1319	7.583	3.276	A	0.9523
1316	7.601	1.58	A	0.9523
1314	7.609	0.4297	A	0.9523
1310	7.632	0.1679	A	0.9523
1308	7.645	1.271	A	0.9523
1305	7.665	5.227	A	0.9523
1300	7.692	2.076	A	0.9523
1296	7.716	0.3726	A	0.9523
1295	7.722	5.468	A	0.9523
1291	7.747	0.2125	A	0.9523
1280	7.813	0.5169	A	0.9523
1271	7.868	4.222	A	0.9523
1266	7.896	6.415	A	0.9523
1265	7.904	1.098	A	0.9523
1258	7.949	1.504	A	0.9523
1252	7.99	4.986	A	0.9523
1246	8.026	0.1628	A	0.9523
1244	8.039	0.2424	A	0.9523
1236	8.092	0.5234	A	0.9523
1226	8.159	1.999	A	0.9523
1223	8.175	0.0328	A	0.9523
1213	8.247	0.2164	A	0.9523
1207	8.285	1.794	A	0.9523
1199	8.338	0.2051	A	0.9523
1195	8.37	0.9281	A	0.9523
1187	8.422	1.957	A	0.9523
1186	8.43	4.104	A	0.9523
1183	8.455	2.454	A	0.9523
1178	8.487	0.0582	A	0.9523
1177	8.497	1.038	A	0.9523
1151	8.688	0.6048	A	0.9523
1133	8.823	0.8502	A	0.9523
1130	8.85	0.0608	A	0.9523
1127	8.874	1.962	A	0.9523
1114	8.975	0.904	A	0.9523
1108	9.027	2.018	A	0.9523
1102	9.075	0.083	A	0.9523
1092	9.154	0.8572	A	0.9523
1091	9.165	1.467	A	0.9523
1077	9.289	1.196	A	0.9523
1062	9.412	1.225	A	0.9523
1060	9.433	2.157	A	0.9563
1060	9.436	3.047	A	0.9563
1051	9.513	4.4	A	0.9563
1050	9.528	3.277	A	0.9563
1040	9.617	1.278	A	0.9563
1030	9.708	3.594	A	0.9563
1010	9.901	0.0521	A	0.9563
1003	9.973	0.2881	A	0.9563
998.6	10.01	0.2104	A	0.9563
997.2	10.03	3.675	A	0.9563
983.1	10.17	0.0001	A	0.9563
981.6	10.19	0.0063	A	0.9563
981.4	10.19	0.0007	A	0.9563
979	10.21	0.002	A	0.9563
968.5	10.32	0.3834	A	0.9563
966.7	10.34	0.4862	A	0.9563
945.1	10.58	0.5563	A	0.9563
939.7	10.64	2.041	A	0.9563
935.6	10.69	0.6086	A	0.9563
933.9	10.71	0.197	A	0.9563
931.5	10.74	1.118	A	0.9563
930.5	10.75	0.0476	A	0.9563
910.3	10.98	0.1683	A	0.9563
891.4	11.22	0.7209	A	0.9563
887.8	11.26	0.0737	A	0.9563
884.6	11.31	0.0141	A	0.9563
868.7	11.51	1.247	A	0.9563
863.6	11.58	24.96	A	0.9563
860.3	11.62	0.9658	A	0.9563
860.3	11.62	4.955	A	0.9563
856.9	11.67	0.1049	A	0.9563
856.2	11.68	1.675	A	0.9563
854.3	11.71	1.164	A	0.9563
852.6	11.73	3.558	A	0.9563
850.9	11.75	0.4861	A	0.9563
842.6	11.87	8.487	A	0.9563
819.4	12.2	2.347	A	0.9563
817.2	12.24	0.2147	A	0.9563
808.3	12.37	11.26	A	0.9563
804.9	12.42	50.11	A	0.9563
792	12.63	1.015	A	0.9563
780.7	12.81	0.2547	A	0.9563
776.6	12.88	9.85	A	0.9563
773.5	12.93	0.0919	A	0.9563
769	13	1.211	A	0.9563
764.4	13.08	0.6107	A	0.9563
760.5	13.15	40.16	A	0.9563
758.6	13.18	24.96	A	0.9563
755.4	13.24	57.63	A	0.9563
754.3	13.26	18.4	A	0.9563
752.4	13.29	86.24	A	0.9563
750.8	13.32	9.319	A	0.9563
738.6	13.54	17.52	A	0.9563
732.4	13.65	2.739	A	0.9563
729.3	13.71	0.1125	A	0.9563
726.5	13.76	0.6887	A	0.9563
716.4	13.96	18.13	A	0.9563
713.7	14.01	0.564	A	0.9563
710.3	14.08	3.938	A	0.9563
707	14.15	0.0712	A	0.9563
705.7	14.17	0.2661	A	0.9563
695	14.39	4.092	A	0.9563
679.3	14.72	0.418	A	0.9563
670.8	14.91	0.3088	A	0.9563
665.7	15.02	1.518	A	0.9563
660.8	15.13	1.238	A	0.9563
652.5	15.32	4.509	A	0.9563
649.4	15.4	0.4651	A	0.9563
636.6	15.71	0.7549	A	0.9563
635.7	15.73	5.327	A	0.9563
633.5	15.78	1.349	A	0.9563
632.1	15.82	2.613	A	0.9563
626.1	15.97	0.345	A	0.9563
618.8	16.16	3.31	A	0.9563
611.6	16.35	0.5198	A	0.9563
607.1	16.47	1.024	A	0.9563
596.6	16.76	0.0735	A	0.9563
583.3	17.14	4.249	A	0.9563
572.1	17.48	0.0112	A	0.9563
566.6	17.65	1.119	A	0.9563
561.2	17.82	7.138	A	0.9563
555.6	18	0.1998	A	0.9563
550.1	18.18	7.229	A	0.9563
543.8	18.39	3.398	A	0.9563
538.7	18.56	0.0186	A	0.9563
530.8	18.84	0.7941	A	0.9563
527.7	18.95	6.636	A	0.9563
518.3	19.29	0.2435	A	0.9563
516.3	19.37	0.8642	A	0.9563
499	20.04	1.684	A	0.9563
495	20.2	0.569	A	0.9563
492.9	20.29	4.821	A	0.9563
473.6	21.11	1.06	A	0.9563
464.6	21.53	0.1737	A	0.9563
453.4	22.06	4.165	A	0.9563
452.3	22.11	0.1369	A	0.9563
449.3	22.25	0.0755	A	0.9563
435.7	22.95	0.0604	A	0.9563
434.1	23.04	0.222	A	0.9563
431.5	23.17	1.132	A	0.9563
430.1	23.25	1.208	A	0.9563
410.4	24.37	0.2172	A	0.9563
404.3	24.74	0.9458	A	0.9563
391.7	25.53	0.8066	A	0.9563
382.6	26.14	0.0668	A	0.9563
374.1	26.73	0.7277	A	0.9563
366.7	27.27	0.0397	A	0.9563
352	28.41	0.5811	A	0.9563
339.6	29.45	0.1921	A	0.9563
317.1	31.54	0.1672	A	0.9563
315.6	31.69	0.5297	A	0.9563
298.1	33.55	0.0215	A	0.9563
296.1	33.77	0.0855	A	0.9563
289	34.61	0.4382	A	0.9563
276.1	36.21	0.2161	A	0.9563
270.2	37.01	0.1186	A	0.9563
268.2	37.29	0.519	A	0.9563
248.7	40.21	0.1368	A	0.9563
242.4	41.25	1.334	A	0.9563
224.5	44.55	0.0927	A	0.9563
208.4	47.98	0.0702	A	0.9563
185.8	53.82	0.0148	A	0.9563
172.6	57.93	0.0414	A	0.9563
172.2	58.08	0.3463	A	0.9563
147.4	67.86	0.0795	A	0.9563
143.5	69.69	0.304	A	0.9563
139.9	71.5	0.7463	A	0.9563
127.5	78.41	0.0432	A	0.9563
124.5	80.33	0.1034	A	0.9563
113.8	87.89	0.0948	A	0.9563
98.6	101.4	0.1392	A	0.9563
76.52	130.7	0.558	A	0.9563
72.4	138.1	0.1841	A	0.9563
71.54	139.8	0.1248	A	0.9563
57.02	175.4	0.0546	A	0.9563
56.47	177.1	0.0353	A	0.9563
47.14	212.1	0.5608	A	0.9563
35.52	281.5	0.1084	A	0.9563
30.03	333	0.0487	A	0.9563
11.59	863	0.0089	A	0.9563
9.066	1103	0.0001	A	0.9563
5.741	1742	0.0013	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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