NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3147	3.177	5.98	A₁	0.9597
3145	3.179	17.87	B₂	0.9597
3130	3.195	79.83	A₁	0.9597
3122	3.203	0.3727	A₁	0.9597
3122	3.203	37.47	B₂	0.9597
3122	3.204	89.13	A₁	0.9597
3121	3.204	1.732	B₂	0.9597
3107	3.218	7.017	A₁	0.9597
3107	3.219	4.792	B₂	0.9597
3106	3.22	5.33	A₁	0.9597
3103	3.223	1.903	B₂	0.9597
3100	3.225	2.755	B₂	0.9597
3098	3.228	13.11	A₁	0.9597
3097	3.229	0.1975	B₂	0.9597
3096	3.23	2.232	A₁	0.9597
3096	3.23	21.92	B₂	0.9597
3087	3.239	17.17	A₁	0.9597
3087	3.239	12.72	B₂	0.9597
3085	3.241	25.51	A₁	0.9597
3084	3.243	9.255	B₂	0.9597
3075	3.252	4.601	A₁	0.9597
3075	3.252	1.31	B₂	0.9597
3073	3.254	0.702	A₁	0.9597
3072	3.255	0.2337	B₂	0.9597
1613	6.198	0.3124	B₂	0.9691
1612	6.202	4.845	A₁	0.9691
1610	6.212	37.98	B₂	0.9691
1604	6.235	28.89	A₁	0.9691
1593	6.276	558.4	A₁	0.9691
1585	6.307	33.33	B₂	0.9691
1580	6.33	0.5944	A₁	0.9691
1571	6.364	16.05	B₂	0.9691
1566	6.386	699.1	A₁	0.9691
1560	6.411	860.7	A₁	0.9691
1556	6.427	287.3	B₂	0.9691
1548	6.461	4.052	B₂	0.9691
1536	6.511	2.251	B₂	0.9691
1535	6.514	7.042	A₁	0.9691
1522	6.572	124.2	A₁	0.9691
1514	6.607	0.0491	B₂	0.9691
1496	6.683	45.97	A₁	0.9691
1493	6.7	0.0532	B₂	0.9691
1478	6.765	0.4152	A₁	0.9691
1474	6.785	27.21	B₂	0.9691
1472	6.794	27.25	A₁	0.9691
1454	6.878	3.471	B₂	0.9691
1453	6.883	117.4	A₁	0.9691
1443	6.929	2.524	B₂	0.9691
1442	6.934	37.17	A₁	0.9691
1441	6.94	16.95	B₂	0.9691
1432	6.982	225.8	A₁	0.9691
1412	7.083	0.0093	B₂	0.9691
1404	7.125	101.3	B₂	0.9691
1382	7.238	62.26	A₁	0.9691
1380	7.247	1.771	A₁	0.9691
1378	7.259	446.4	A₁	0.9691
1377	7.264	87.85	B₂	0.9691
1357	7.368	16.16	B₂	0.9691
1352	7.397	0.408	A₁	0.9691
1346	7.43	14.91	B₂	0.9691
1340	7.462	212.2	A₁	0.9691
1337	7.477	108.3	A₁	0.9691
1337	7.477	8.601	B₂	0.9691
1328	7.53	11.32	B₂	0.9691
1325	7.545	268.6	A₁	0.9691
1318	7.585	78.6	A₁	0.9691
1310	7.632	143.2	A₁	0.9691
1308	7.644	5.773	B₂	0.9691
1293	7.733	1.656	B₂	0.9691
1288	7.764	916.5	A₁	0.9691
1284	7.789	10.8	B₂	0.9691
1278	7.825	1.278	A₁	0.9691
1260	7.937	702.5	A₁	0.9691
1256	7.962	2.391	B₂	0.9691
1247	8.016	224.2	A₁	0.9691
1242	8.049	30.04	B₂	0.9691
1241	8.06	246.9	A₁	0.9691
1235	8.099	67.5	A₁	0.9691
1221	8.189	659	A₁	0.9691
1211	8.257	1.073	B₂	0.9691
1182	8.458	6.648	B₂	0.9691
1181	8.465	279.7	A₁	0.9691
1175	8.507	0.301	A₁	0.9691
1174	8.515	0.4265	B₂	0.9691
1170	8.544	0.3603	B₂	0.9691
1163	8.6	3.704	A₁	0.9691
1149	8.706	2.805	B₂	0.9691
1134	8.817	2.466	B₂	0.9691
1129	8.858	76.86	A₁	0.9691
1121	8.918	73.69	A₁	0.9691
1110	9.013	0.1367	A₁	0.9691
1098	9.105	4.388	B₂	0.9691
1085	9.219	35.15	B₂	0.9691
1074	9.314	109.3	A₁	0.9794
1070	9.344	0.7773	A₁	0.9794
1064	9.401	2.488	B₂	0.9794
1060	9.437	2.077	B₂	0.9794
1054	9.487	37.81	A₁	0.9794
1036	9.653	23.74	A₁	0.9794
1007	9.933	68.76	B₂	0.9794
997.9	10.02	98.53	A₁	0.9794
996.7	10.03	0.4089	B₂	0.9794
989.8	10.1	1.633	B₂	0.9794
980.9	10.2	0	A₂	0.9794
979.8	10.21	0.0181	B₁	0.9794
978	10.23	0.0219	B₁	0.9794
971.7	10.29	0	A₂	0.9794
958.7	10.43	78.75	B₂	0.9794
947.1	10.56	0	A₂	0.9794
940.7	10.63	0.0215	B₁	0.9794
933.9	10.71	1.276	B₁	0.9794
932.7	10.72	0	A₂	0.9794
922.2	10.84	0	A₂	0.9794
921.8	10.85	0.4823	B₁	0.9794
914.1	10.94	0	A₂	0.9794
883.1	11.32	32.18	A₁	0.9794
871.5	11.47	9.37	A₁	0.9794
856	11.68	3.419	B₁	0.9794
854.2	11.71	0	A₂	0.9794
850.4	11.76	0	A₂	0.9794
850.1	11.76	0.0165	B₁	0.9794
842.1	11.88	116.7	B₂	0.9794
839.6	11.91	0	A₂	0.9794
826.9	12.09	40.99	B₁	0.9794
816.3	12.25	3.509	B₂	0.9794
811.8	12.32	12.57	B₁	0.9794
808.2	12.37	0	A₂	0.9794
803.9	12.44	19.24	B₁	0.9794
779.7	12.82	35.38	A₁	0.9794
766	13.06	0	A₂	0.9794
763.5	13.1	0	A₂	0.9794
758.3	13.19	0	A₂	0.9794
756.1	13.23	19.45	B₁	0.9794
755.3	13.24	167	B₁	0.9794
751.1	13.31	210.9	A₁	0.9794
747.1	13.38	0	A₂	0.9794
739.3	13.53	2.929	B₁	0.9794
736.6	13.58	23.07	B₂	0.9794
724.5	13.8	0	A₂	0.9794
716.3	13.96	3.995	B₁	0.9794
710.8	14.07	14.97	B₁	0.9794
709.6	14.09	35.8	B₂	0.9794
705.5	14.17	0	A₂	0.9794
704.9	14.19	14.29	A₁	0.9794
689.7	14.5	59.26	B₂	0.9794
689	14.51	65.31	A₁	0.9794
685.4	14.59	0	A₂	0.9794
669.2	14.94	0	A₂	0.9794
646.3	15.47	75.48	B₂	0.9794
645	15.5	0.2827	B₁	0.9794
632.2	15.82	164.6	A₁	0.9794
631.5	15.84	0	A₂	0.9794
630.4	15.86	62.39	B₂	0.9794
617.8	16.19	5.508	B₂	0.9794
612.6	16.32	28.55	A₁	0.9794
605.6	16.51	3.589	B₂	0.9794
599.2	16.69	1.929	B₂	0.9794
593.9	16.84	0	A₂	0.9794
589.8	16.96	0.0028	B₁	0.9794
570.7	17.52	0.8547	A₁	0.9794
543.9	18.39	0.0243	B₁	0.9794
543.7	18.39	0.298	B₂	0.9794
543.3	18.41	0	A₂	0.9794
530.3	18.86	1.429	B₁	0.9794
528.8	18.91	9.712	A₁	0.9794
520.8	19.2	0	A₂	0.9794
510.2	19.6	1.848	B₂	0.9794
483.7	20.67	0.0011	B₂	0.9794
482.6	20.72	0	A₂	0.9794
470.5	21.26	5.404	A₁	0.9794
469.1	21.32	0	A₂	0.9794
460.5	21.72	1.692	B₁	0.9794
450.6	22.19	0.5672	B₁	0.9794
447.3	22.36	0.294	B₂	0.9794
446.3	22.4	0	A₂	0.9794
429.2	23.3	5.279	A₁	0.9794
426	23.47	5.797	B₁	0.9794
415	24.09	3.132	A₁	0.9794
402.7	24.83	0.8529	B₁	0.9794
401.9	24.88	27.1	A₁	0.9794
392.6	25.47	11.51	B₂	0.9794
377.2	26.51	0.031	B₁	0.9794
315.5	31.7	0	A₂	0.9794
310	32.25	0	A₂	0.9794
304.4	32.85	0.018	B₁	0.9794
298.9	33.45	4.569	B₂	0.9794
293.5	34.07	11	A₁	0.9794
287	34.84	0	A₂	0.9794
276.8	36.13	10.06	A₁	0.9794
272.3	36.72	0.8583	B₁	0.9794
262.4	38.11	24.21	B₂	0.9794
262.3	38.12	0	A₂	0.9794
213.3	46.89	0.0603	B₁	0.9794
194.1	51.52	7.557	A₁	0.9794
151.2	66.14	1.729	B₁	0.9794
150.1	66.64	8.724	A₁	0.9794
147.3	67.87	0	A₂	0.9794
129	77.54	0	A₂	0.9794
108	92.6	1.622	B₁	0.9794
94.2	106.2	31.41	B₂	0.9794
78.77	126.9	1.319	B₁	0.9794
70.27	142.3	0	A₂	0.9794
68.88	145.2	0.2491	B₁	0.9794
67.67	147.8	0	A₂	0.9794
57.35	174.4	11	B₂	0.9794
37.81	264.5	0.0017	B₁	0.9794
30.23	330.8	0	A₂	0.9794
27.49	363.8	0.139	B₁	0.9794
9.746	1026	0.0424	B₁	0.9794
7.841	1275	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