NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3120	3.205	8.287	A	0.9597
3117	3.208	33.89	A	0.9597
3100	3.226	43.54	A	0.9597
3094	3.232	92.62	A	0.9597
3093	3.234	7.285	A	0.9597
3092	3.234	147.5	A	0.9597
3088	3.239	21.17	A	0.9597
3086	3.241	5.394	A	0.9597
3080	3.247	12.02	A	0.9597
3077	3.25	9.529	A	0.9597
3076	3.251	7.361	A	0.9597
3072	3.255	12.68	A	0.9597
3072	3.256	14.14	A	0.9597
3060	3.268	8.053	A	0.9597
3058	3.27	64.67	A	0.9597
3054	3.274	56.86	A	0.9597
3052	3.277	66.53	A	0.9597
3041	3.289	11.97	A	0.9597
3039	3.29	77.8	A	0.9597
3037	3.292	24.14	A	0.9597
3035	3.295	93.83	A	0.9597
3034	3.296	22.46	A	0.9597
1608	6.217	1.064	A	0.9691
1603	6.237	9.828	A	0.9691
1599	6.254	13.33	A	0.9691
1598	6.26	10.06	A	0.9691
1585	6.31	455.1	A	0.9691
1577	6.339	935.7	A	0.9691
1570	6.371	284.2	A	0.9691
1564	6.395	301.2	A	0.9691
1559	6.415	56.53	A	0.9691
1546	6.469	487.5	A	0.9691
1538	6.504	715.8	A	0.9691
1527	6.549	9.078	A	0.9691
1511	6.618	70.59	A	0.9691
1497	6.682	15.36	A	0.9691
1489	6.716	189.2	A	0.9691
1485	6.734	13.06	A	0.9691
1476	6.777	25.57	A	0.9691
1468	6.812	35.96	A	0.9691
1466	6.82	451.6	A	0.9691
1453	6.885	22.97	A	0.9691
1446	6.916	141.5	A	0.9691
1438	6.955	58.19	A	0.9691
1433	6.979	370.1	A	0.9691
1428	7.003	17.71	A	0.9691
1411	7.087	212.7	A	0.9691
1384	7.223	54.49	A	0.9691
1383	7.233	102.9	A	0.9691
1365	7.328	102.8	A	0.9691
1353	7.392	133.5	A	0.9691
1343	7.446	10.04	A	0.9691
1342	7.452	92.28	A	0.9691
1336	7.485	587.9	A	0.9691
1327	7.533	94.96	A	0.9691
1321	7.57	11.09	A	0.9691
1314	7.608	129.3	A	0.9691
1303	7.676	14.59	A	0.9691
1300	7.692	84.33	A	0.9691
1296	7.714	315.8	A	0.9691
1291	7.748	25.89	A	0.9691
1280	7.811	72.01	A	0.9691
1276	7.838	489.1	A	0.9691
1264	7.912	257.1	A	0.9691
1252	7.987	48.51	A	0.9691
1241	8.059	11.13	A	0.9691
1235	8.095	122.8	A	0.9691
1232	8.118	227.5	A	0.9691
1227	8.149	71.33	A	0.9691
1214	8.239	1726	A	0.9691
1208	8.275	163.6	A	0.9691
1198	8.346	57.07	A	0.9691
1185	8.442	135.9	A	0.9691
1166	8.574	124.4	A	0.9691
1160	8.621	4.526	A	0.9691
1156	8.647	84	A	0.9691
1150	8.697	1.971	A	0.9691
1137	8.799	13.93	A	0.9691
1123	8.904	5.411	A	0.9691
1111	9.003	103.3	A	0.9691
1101	9.081	100.9	A	0.9691
1098	9.109	8.457	A	0.9691
1095	9.135	18.92	A	0.9691
1073	9.322	47.36	A	0.9794
1066	9.38	56.75	A	0.9794
1062	9.413	8.871	A	0.9794
1056	9.47	43.76	A	0.9794
1052	9.504	94.95	A	0.9794
1033	9.68	71.96	A	0.9794
994.6	10.05	2.811	A	0.9794
993.3	10.07	106.8	A	0.9794
988.2	10.12	21.88	A	0.9794
984.8	10.15	181.6	A	0.9794
934.2	10.7	0.0199	A	0.9794
924.5	10.82	0.0476	A	0.9794
921.9	10.85	0.0185	A	0.9794
911.1	10.98	0.4697	A	0.9794
903.7	11.07	25.43	A	0.9794
901.9	11.09	2.421	A	0.9794
900	11.11	1.526	A	0.9794
882.6	11.33	0.868	A	0.9794
874	11.44	0.1304	A	0.9794
868.7	11.51	1.2	A	0.9794
845.3	11.83	8.855	A	0.9794
841.7	11.88	1.863	A	0.9794
839.1	11.92	14.29	A	0.9794
837.8	11.94	59.26	A	0.9794
827.6	12.08	4.992	A	0.9794
822.1	12.16	1.034	A	0.9794
817.5	12.23	1.355	A	0.9794
804.7	12.43	2.13	A	0.9794
790.3	12.65	6.537	A	0.9794
785.1	12.74	54.9	A	0.9794
782.1	12.79	7.979	A	0.9794
775.7	12.89	8.49	A	0.9794
772	12.95	34.29	A	0.9794
759.3	13.17	17.01	A	0.9794
754.9	13.25	13.05	A	0.9794
748	13.37	5.675	A	0.9794
747.2	13.38	8.102	A	0.9794
741.9	13.48	61.7	A	0.9794
732.9	13.64	20.34	A	0.9794
730.8	13.68	58.06	A	0.9794
724.5	13.8	3.773	A	0.9794
717.3	13.94	2.242	A	0.9794
711	14.06	10.53	A	0.9794
703.6	14.21	6.716	A	0.9794
703.3	14.22	7.785	A	0.9794
688.3	14.53	0.0433	A	0.9794
684.3	14.61	0.681	A	0.9794
681.1	14.68	5.001	A	0.9794
663.3	15.08	0.6816	A	0.9794
661.2	15.12	0.0855	A	0.9794
638.1	15.67	1.982	A	0.9794
629.3	15.89	5.387	A	0.9794
622.6	16.06	2.918	A	0.9794
618.4	16.17	9.246	A	0.9794
614.4	16.28	3.217	A	0.9794
603.5	16.57	19.26	A	0.9794
596.1	16.78	1.501	A	0.9794
593.4	16.85	1.045	A	0.9794
578	17.3	0.3108	A	0.9794
558.6	17.9	0.404	A	0.9794
552.7	18.09	1.377	A	0.9794
546.4	18.3	3.829	A	0.9794
535	18.69	1.808	A	0.9794
525.1	19.04	0.2551	A	0.9794
520.1	19.23	2.564	A	0.9794
492.6	20.3	0.4433	A	0.9794
484.6	20.64	0.0584	A	0.9794
469.3	21.31	0.3418	A	0.9794
465.3	21.49	4.398	A	0.9794
456.9	21.89	80.27	A	0.9794
444.8	22.48	3.254	A	0.9794
442.8	22.59	0.7263	A	0.9794
436.2	22.92	3.712	A	0.9794
429	23.31	3.506	A	0.9794
409.3	24.43	8.008	A	0.9794
403.5	24.78	1.943	A	0.9794
398	25.13	4.564	A	0.9794
386.3	25.89	3.298	A	0.9794
373.4	26.78	0.2782	A	0.9794
333.1	30.02	0.5244	A	0.9794
316.9	31.55	0.2182	A	0.9794
306.6	32.62	0.1985	A	0.9794
299.5	33.39	0.4685	A	0.9794
290.7	34.4	0.0286	A	0.9794
275.8	36.26	11.18	A	0.9794
269.4	37.12	2.496	A	0.9794
257.2	38.88	0.8056	A	0.9794
223.1	44.82	0.5023	A	0.9794
187.2	53.43	1.644	A	0.9794
182	54.94	0.5791	A	0.9794
162.4	61.57	2.905	A	0.9794
139.1	71.9	0.1334	A	0.9794
130.9	76.4	0.1429	A	0.9794
120.5	83.01	0.6404	A	0.9794
106.7	93.73	0.1964	A	0.9794
73.42	136.2	0.3592	A	0.9794
72.31	138.3	0.2954	A	0.9794
68.44	146.1	0.0177	A	0.9794
65.94	151.7	0.1746	A	0.9794
43.81	228.3	0.0191	A	0.9794
20.37	490.9	0.0186	A	0.9794
14.84	673.9	0.0042	A	0.9794
8.538	1171	0.023	A	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