NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3108	3.218	0.4417	B₂	0.9597
3108	3.218	0.3678	A₁	0.9597
3096	3.23	0.2409	B₂	0.9597
3096	3.23	0.248	A₁	0.9597
3093	3.233	5.191	A₁	0.9597
3093	3.233	1.937	B₂	0.9597
3092	3.235	0.1127	A₁	0.9597
3092	3.235	0.3051	B₂	0.9597
3090	3.236	10.7	A₁	0.9597
3090	3.237	3.313	B₂	0.9597
3080	3.247	0.2919	A₁	0.9597
3079	3.248	0.4365	B₂	0.9597
3078	3.249	0.0227	A₁	0.9597
3078	3.249	0.6396	B₂	0.9597
3076	3.251	0.6098	A₁	0.9597
3076	3.251	0.5456	B₂	0.9597
3074	3.253	0.6222	A₁	0.9597
3072	3.256	1.643	A₁	0.9597
1635	6.116	57.99	A₁	0.9691
1632	6.126	128.9	B₂	0.9691
1616	6.188	38.52	A₁	0.9691
1615	6.192	2.099	B₂	0.9691
1613	6.2	268.5	A₁	0.9691
1607	6.221	1.204	A₁	0.9691
1607	6.224	85.74	B₂	0.9691
1604	6.236	10.91	B₂	0.9691
1600	6.248	0.0134	A₁	0.9691
1588	6.299	3.663	A₁	0.9691
1581	6.326	0.0404	B₂	0.9691
1571	6.364	12.68	B₂	0.9691
1563	6.396	0.1895	A₁	0.9691
1562	6.401	17.46	B₂	0.9691
1518	6.588	38.8	B₂	0.9691
1512	6.612	14.19	A₁	0.9691
1502	6.656	21.39	A₁	0.9691
1502	6.66	0.0276	B₂	0.9691
1497	6.68	15.39	A₁	0.9691
1488	6.719	2.173	B₂	0.9691
1475	6.781	11.17	A₁	0.9691
1473	6.789	0.3619	B₂	0.9691
1470	6.805	4.092	A₁	0.9691
1462	6.839	11.81	A₁	0.9691
1461	6.844	26.08	B₂	0.9691
1458	6.858	29.07	A₁	0.9691
1448	6.906	6.298	B₂	0.9691
1431	6.989	23.55	B₂	0.9691
1431	6.989	0.4053	A₁	0.9691
1419	7.046	65.23	B₂	0.9691
1414	7.071	0.7821	A₁	0.9691
1413	7.08	0.3099	B₂	0.9691
1407	7.106	0.4223	A₁	0.9691
1406	7.112	0.7218	B₂	0.9691
1403	7.13	6.254	B₂	0.9691
1394	7.173	0.2045	B₂	0.9691
1393	7.179	28.08	B₂	0.9691
1385	7.22	23.52	A₁	0.9691
1381	7.244	0.0521	B₂	0.9691
1373	7.281	3.63	A₁	0.9691
1370	7.302	6.084	A₁	0.9691
1364	7.331	0.4037	A₁	0.9691
1362	7.341	1.362	B₂	0.9691
1339	7.466	15.01	B₂	0.9691
1337	7.477	12.12	A₁	0.9691
1334	7.494	0.8561	B₂	0.9691
1327	7.538	11.83	A₁	0.9691
1311	7.625	0.7039	B₂	0.9691
1309	7.642	0.1151	A₁	0.9691
1302	7.678	13.69	A₁	0.9691
1295	7.723	63.41	B₂	0.9691
1290	7.749	26.13	A₁	0.9691
1283	7.796	0.6825	B₂	0.9691
1276	7.835	29.81	A₁	0.9691
1272	7.86	0.7487	B₂	0.9691
1270	7.876	21.03	A₁	0.9691
1262	7.922	0.5778	B₂	0.9691
1231	8.121	23.75	A₁	0.9691
1224	8.171	3.952	B₂	0.9691
1223	8.179	3.834	A₁	0.9691
1207	8.286	2.024	B₂	0.9691
1201	8.33	0.8695	A₁	0.9691
1193	8.383	0.3856	B₂	0.9691
1192	8.391	2.103	A₁	0.9691
1183	8.456	13.23	A₁	0.9691
1182	8.457	14.8	B₂	0.9691
1167	8.569	10.72	A₁	0.9691
1167	8.571	42.01	B₂	0.9691
1156	8.648	8.043	B₂	0.9691
1154	8.668	0.057	A₁	0.9691
1147	8.718	22.31	B₂	0.9691
1125	8.892	0.7689	A₁	0.9691
1115	8.971	0.2922	A₁	0.9691
1114	8.977	0.9136	B₂	0.9691
1098	9.108	0.3815	B₂	0.9691
1085	9.215	1.015	B₂	0.9691
1035	9.664	1.533	A₁	0.9794
1034	9.672	1.52	B₂	0.9794
1001	9.994	10.03	A₁	0.9794
991.9	10.08	12.38	B₂	0.9794
991.4	10.09	0.8904	A₁	0.9794
988.2	10.12	0.4268	B₁	0.9794
987.4	10.13	2.714	A₁	0.9794
985.3	10.15	0.0201	B₁	0.9794
984.7	10.16	0	A₂	0.9794
983.4	10.17	0	A₂	0.9794
982.5	10.18	0.6347	B₁	0.9794
981.3	10.19	0.2707	B₂	0.9794
979.7	10.21	0	A₂	0.9794
916.2	10.92	175	B₁	0.9794
913.1	10.95	17.48	B₁	0.9794
907.8	11.02	0	A₂	0.9794
899.5	11.12	11.63	B₁	0.9794
894.3	11.18	0	A₂	0.9794
888.1	11.26	11.44	B₁	0.9794
880.9	11.35	0.041	A₁	0.9794
859.6	11.63	0.0302	B₂	0.9794
837.8	11.94	6.34	A₁	0.9794
836.9	11.95	0	A₂	0.9794
833.6	12	6.234	B₂	0.9794
832.5	12.01	0.3923	B₂	0.9794
831.6	12.03	0.0993	A₁	0.9794
825.9	12.11	0	A₂	0.9794
825.2	12.12	0.0842	B₁	0.9794
825.1	12.12	0.2551	A₁	0.9794
815.4	12.26	3.433	B₂	0.9794
807.6	12.38	0.1198	B₁	0.9794
803.6	12.44	0	A₂	0.9794
795.5	12.57	44.75	B₁	0.9794
753.6	13.27	0.0187	B₂	0.9794
751.7	13.3	0.0536	A₁	0.9794
751.3	13.31	0	A₂	0.9794
749.9	13.34	0	B₁	0.9794
745.5	13.41	0	A₂	0.9794
744.6	13.43	0.2743	B₁	0.9794
742.7	13.46	0.0291	B₂	0.9794
742.3	13.47	0.0362	B₁	0.9794
738.2	13.55	0	A₂	0.9794
713	14.03	12.38	B₁	0.9794
710.7	14.07	0.0732	A₁	0.9794
687.7	14.54	0.0752	B₁	0.9794
685.7	14.58	0	A₂	0.9794
659.3	15.17	0	A₂	0.9794
651	15.36	0.0169	B₂	0.9794
650.3	15.38	1.017	A₁	0.9794
647.5	15.44	0.0103	B₁	0.9794
647.1	15.45	0.2004	A₁	0.9794
644.8	15.51	1.41	B₂	0.9794
625.2	15.99	0.2185	A₁	0.9794
621.4	16.09	0.0921	B₁	0.9794
619.9	16.13	0.0598	B₂	0.9794
616.9	16.21	0.1084	A₁	0.9794
613.7	16.29	0	A₂	0.9794
608	16.45	0	A₂	0.9794
605.2	16.52	0.9049	B₁	0.9794
601.4	16.63	0.3986	B₁	0.9794
595.6	16.79	0.3054	A₁	0.9794
593.1	16.86	0.0118	B₂	0.9794
588.8	16.98	0	A₂	0.9794
566.9	17.64	0	A₂	0.9794
566.6	17.65	6.641	B₂	0.9794
565.7	17.68	3.539	A₁	0.9794
563	17.76	22.05	B₁	0.9794
560.7	17.84	0.137	B₁	0.9794
554.1	18.05	0	A₂	0.9794
549.9	18.18	0.3217	B₁	0.9794
534.6	18.7	2.255	B₂	0.9794
528.4	18.92	0	A₂	0.9794
527.3	18.96	0.0001	B₂	0.9794
526.8	18.98	0.002	B₁	0.9794
497.4	20.11	2.41	B₂	0.9794
497.3	20.11	2.386	A₁	0.9794
488.4	20.48	0.046	B₂	0.9794
483.4	20.69	0.2913	A₁	0.9794
465	21.5	0.1003	A₁	0.9794
463.5	21.58	0.0058	B₂	0.9794
448.4	22.3	0.0323	B₁	0.9794
437.2	22.87	0.3196	B₁	0.9794
428.4	23.34	0	A₂	0.9794
393.8	25.39	0	A₂	0.9794
390.6	25.6	0.0109	B₁	0.9794
386.4	25.88	0.5406	A₁	0.9794
381.5	26.21	0	A₂	0.9794
374.5	26.7	0.0031	B₁	0.9794
373.5	26.77	0	B₁	0.9794
373.5	26.78	0.0616	B₂	0.9794
373	26.81	0.041	A₁	0.9794
340.2	29.4	0.0884	B₂	0.9794
338.8	29.52	0.0054	B₁	0.9794
338.7	29.53	0	A₂	0.9794
325	30.77	0.0157	A₁	0.9794
293.9	34.03	0	A₂	0.9794
289.9	34.49	0	A₂	0.9794
283	35.33	0.8154	B₁	0.9794
266.5	37.53	2.719	A₁	0.9794
265.7	37.64	2.74	B₂	0.9794
249.8	40.04	0.6223	B₂	0.9794
249.7	40.05	0.107	A₁	0.9794
238.4	41.94	0.0467	B₁	0.9794
230.2	43.43	0	A₂	0.9794
225.8	44.28	6.644	B₁	0.9794
206.8	48.36	0	A₂	0.9794
205.5	48.65	0.0123	B₁	0.9794
138.6	72.13	0	A₂	0.9794
136.6	73.19	0.0704	B₁	0.9794
135.3	73.89	0	A₂	0.9794
126.6	79.01	0.0045	B₁	0.9794
95.91	104.3	0.0315	B₁	0.9794
70.95	140.9	0	A₂	0.9794
57.72	173.2	5.727	B₁	0.9794
37.91	263.8	0	A₂	0.9794
37.11	269.5	0.1875	B₁	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine
# pop=r g 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