NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3108	3.217	72.07	A₁	0.9595
3104	3.222	108	A₁	0.9595
3101	3.225	138.6	B₂	0.9595
3100	3.226	12.01	A₁	0.9595
3097	3.229	5.035	B₂	0.9595
3087	3.24	7.981	B₂	0.9595
3084	3.242	2.856	A₁	0.9595
3078	3.249	1.813	A₁	0.9595
3077	3.25	15.07	B₂	0.9595
3068	3.259	1.653	B₂	0.9595
3053	3.276	41.94	A₁	0.9595
3052	3.276	218.7	B₂	0.9595
3039	3.291	104.7	A₁	0.9595
3038	3.292	66.06	B₂	0.9595
3037	3.293	11.9	A₁	0.9595
3036	3.293	0.0002	B₂	0.9595
3029	3.301	57.12	A₁	0.9595
3029	3.301	14.97	B₂	0.9595
1575	6.35	14.89	A₁	0.9523
1573	6.357	65.96	B₂	0.9523
1570	6.37	67.54	A₁	0.9523
1562	6.401	7.39	B₂	0.9523
1558	6.42	7.377	A₁	0.9523
1557	6.424	101.1	B₂	0.9523
1552	6.445	132.7	A₁	0.9523
1546	6.468	121	B₂	0.9523
1542	6.487	240.7	A₁	0.9523
1531	6.531	31.25	B₂	0.9523
1520	6.58	11.46	B₂	0.9523
1509	6.625	33.36	B₂	0.9523
1504	6.648	7.102	A₁	0.9523
1499	6.67	2.19	A₁	0.9523
1479	6.762	3.32	A₁	0.9523
1478	6.764	1.956	B₂	0.9523
1462	6.841	0.6544	B₂	0.9523
1446	6.917	0.2526	A₁	0.9523
1443	6.928	8.654	B₂	0.9523
1438	6.956	0.6236	A₁	0.9523
1421	7.035	1.03	B₂	0.9523
1407	7.107	0.5182	A₁	0.9523
1405	7.12	6.363	B₂	0.9523
1399	7.147	0.0121	B₂	0.9523
1397	7.159	0.1076	A₁	0.9523
1369	7.304	12.7	A₁	0.9523
1369	7.307	3.901	B₂	0.9523
1352	7.397	8.533	A₁	0.9523
1350	7.409	57.08	B₂	0.9523
1331	7.511	0.0942	A₁	0.9523
1327	7.535	4.819	A₁	0.9523
1326	7.541	28.2	B₂	0.9523
1318	7.59	8.562	A₁	0.9523
1313	7.619	0.0158	A₁	0.9523
1310	7.636	136.9	B₂	0.9523
1304	7.669	51.55	B₂	0.9523
1301	7.688	138.6	B₂	0.9523
1299	7.701	4.376	A₁	0.9523
1291	7.745	87.09	A₁	0.9523
1282	7.802	12.81	B₂	0.9523
1257	7.953	2.536	A₁	0.9523
1257	7.953	148.3	B₂	0.9523
1253	7.98	158.7	A₁	0.9523
1248	8.013	325.2	A₁	0.9523
1224	8.171	0.3186	A₁	0.9523
1220	8.194	5.887	B₂	0.9523
1212	8.248	16.53	A₁	0.9523
1211	8.256	7.179	B₂	0.9523
1208	8.281	0.022	A₁	0.9523
1193	8.383	0.312	B₂	0.9523
1189	8.41	11.98	A₁	0.9523
1169	8.557	0.3248	B₂	0.9523
1161	8.616	0.2827	A₁	0.9523
1157	8.641	6.593	B₂	0.9523
1151	8.686	2.559	A₁	0.9523
1142	8.758	0.1122	B₂	0.9523
1131	8.845	0.0084	B₂	0.9523
1112	8.992	7.538	A₁	0.9523
1102	9.077	24.65	A₁	0.9523
1089	9.18	2.795	B₂	0.9523
1080	9.261	5.166	B₂	0.9523
1068	9.365	36.15	A₁	0.9523
1044	9.582	0.8489	A₁	0.9563
1027	9.735	16.46	B₂	0.9563
1013	9.871	2.353	A₁	0.9563
962.1	10.39	0.0052	B₂	0.9563
943.9	10.59	12.98	B₂	0.9563
943	10.6	0.0827	B₁	0.9563
942.9	10.61	0	A₂	0.9563
940.5	10.63	2.075	B₁	0.9563
935.9	10.68	0	A₂	0.9563
921.5	10.85	0.1879	B₁	0.9563
921	10.86	0	A₂	0.9563
914.5	10.94	2.198	A₁	0.9563
909.3	11	0	A₂	0.9563
885.7	11.29	0.0006	B₂	0.9563
868.1	11.52	10.16	B₂	0.9563
859.5	11.63	15.33	A₁	0.9563
850.5	11.76	3.35	B₁	0.9563
841	11.89	9.85	B₁	0.9563
840.4	11.9	0	A₂	0.9563
835.5	11.97	0	A₂	0.9563
827.4	12.09	1.307	A₁	0.9563
820	12.2	0	A₂	0.9563
808.6	12.37	30.28	B₁	0.9563
808.1	12.37	0	A₂	0.9563
796.1	12.56	1.876	A₁	0.9563
794.3	12.59	22.43	B₁	0.9563
781.4	12.8	4.346	B₂	0.9563
781.2	12.8	97.23	B₁	0.9563
777.9	12.86	0	A₂	0.9563
759.1	13.17	43.31	B₁	0.9563
756.5	13.22	0	A₂	0.9563
753.8	13.27	11.8	A₁	0.9563
739.9	13.51	0	A₂	0.9563
734.7	13.61	20.74	B₁	0.9563
728	13.74	25.32	B₁	0.9563
727.7	13.74	0	A₂	0.9563
724	13.81	0.0065	B₂	0.9563
720.6	13.88	0.861	B₂	0.9563
691.6	14.46	18.22	B₁	0.9563
690.1	14.49	0	A₂	0.9563
666.4	15.01	0.5828	B₂	0.9563
658.6	15.18	0.0049	B₁	0.9563
658.2	15.19	0	A₂	0.9563
637.4	15.69	0.1349	A₁	0.9563
635.2	15.74	10.92	A₁	0.9563
616.4	16.22	0	A₂	0.9563
610.4	16.38	0	A₂	0.9563
609.9	16.4	0.9046	B₂	0.9563
602.1	16.61	0.3709	A₁	0.9563
590.3	16.94	1.415	B₂	0.9563
583.4	17.14	0	A₂	0.9563
579.1	17.27	0.3928	B₁	0.9563
578.3	17.29	0.4793	B₂	0.9563
561.9	17.8	0.1157	B₁	0.9563
555.3	18.01	1.238	B₁	0.9563
540.1	18.51	0.1932	A₁	0.9563
538.6	18.57	0.3573	B₂	0.9563
529.5	18.89	1.216	A₁	0.9563
525.5	19.03	0.0015	B₁	0.9563
520.8	19.2	0	A₂	0.9563
497.1	20.12	13.59	B₂	0.9563
493.7	20.25	0.4298	B₂	0.9563
492.8	20.29	0	A₂	0.9563
483.8	20.67	1.524	B₁	0.9563
471.8	21.2	0	A₂	0.9563
464.8	21.52	0.4483	A₁	0.9563
425.8	23.48	1.681	B₂	0.9563
425.6	23.5	0.2214	B₁	0.9563
414.2	24.14	4.159	A₁	0.9563
378.9	26.39	0	A₂	0.9563
371.5	26.92	2.857	B₂	0.9563
350.4	28.54	0	A₂	0.9563
341.2	29.31	0.1549	A₁	0.9563
339.5	29.46	1.016	B₁	0.9563
319.9	31.26	0.0311	A₁	0.9563
310.7	32.19	0	A₂	0.9563
306.9	32.58	0.5196	B₁	0.9563
275.5	36.3	0.1304	A₁	0.9563
265.5	37.66	6.016	B₂	0.9563
261.5	38.25	5.72	B₂	0.9563
260.6	38.38	2.557	B₁	0.9563
237	42.19	0	A₂	0.9563
196.4	50.92	0.5929	A₁	0.9563
187.7	53.28	0.1341	B₁	0.9563
183.4	54.52	0	A₂	0.9563
171.3	58.37	0.6186	B₁	0.9563
157.8	63.38	0	A₂	0.9563
112.7	88.73	0.0008	B₁	0.9563
112.2	89.11	0	A₂	0.9563
87.55	114.2	0.7288	B₁	0.9563
50.78	196.9	0.0247	B₁	0.9563
46.58	214.7	0	A₂	0.9563
27.89	358.6	0.0001	B₁	0.9563
17.68	565.5	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/chkbas guess=check geom=check freq symmetry=loose

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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