NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3145	3.18	14.63	A₁	0.9597
3138	3.187	7.241	B₂	0.9597
3137	3.188	9.018	A₁	0.9597
3133	3.192	1.242	A₁	0.9597
3133	3.192	13.45	B₂	0.9597
3133	3.192	7.671	A₁	0.9597
3125	3.2	6.078	B₂	0.9597
3124	3.201	0.1147	A₁	0.9597
3118	3.207	1.054	B₂	0.9597
3116	3.209	0.6467	B₂	0.9597
3113	3.212	3.294	A₁	0.9597
3111	3.214	0.4089	A₁	0.9597
3111	3.214	5.598	B₂	0.9597
3110	3.216	2.326	B₂	0.9597
3104	3.221	0.0056	A₁	0.9597
3104	3.222	3.394	B₂	0.9597
3096	3.23	1.269	A₁	0.9597
3096	3.23	1.694	B₂	0.9597
3094	3.232	4.819	A₁	0.9597
3093	3.233	0.145	B₂	0.9597
3086	3.241	0.0717	B₂	0.9597
3086	3.241	0.4261	A₁	0.9597
1615	6.193	50.51	B₂	0.9691
1609	6.213	3.28	A₁	0.9691
1607	6.222	2.438	A₁	0.9691
1600	6.25	888.9	B₂	0.9691
1590	6.29	63.33	B₂	0.9691
1582	6.32	419.6	A₁	0.9691
1580	6.328	322.8	B₂	0.9691
1579	6.333	0.1398	A₁	0.9691
1570	6.37	227.7	A₁	0.9691
1568	6.378	350.6	B₂	0.9691
1553	6.439	16.36	A₁	0.9691
1552	6.445	86.98	B₂	0.9691
1535	6.515	55.4	A₁	0.9691
1533	6.525	19.86	A₁	0.9691
1531	6.532	0.5619	B₂	0.9691
1528	6.544	28.73	A₁	0.9691
1518	6.586	0.2767	B₂	0.9691
1502	6.66	5.026	A₁	0.9691
1497	6.68	3.128	B₂	0.9691
1485	6.732	139.7	B₂	0.9691
1485	6.732	0.2022	A₁	0.9691
1474	6.782	4.327	B₂	0.9691
1469	6.808	5.125	B₂	0.9691
1464	6.829	77.18	A₁	0.9691
1453	6.881	35.01	B₂	0.9691
1448	6.905	14.75	A₁	0.9691
1444	6.925	36.49	A₁	0.9691
1434	6.975	27.59	B₂	0.9691
1426	7.011	0.0677	B₂	0.9691
1420	7.041	11.32	A₁	0.9691
1412	7.082	11.32	B₂	0.9691
1411	7.087	1.568	A₁	0.9691
1401	7.136	4.648	B₂	0.9691
1400	7.144	110.9	A₁	0.9691
1387	7.212	46.4	B₂	0.9691
1378	7.257	3.637	A₁	0.9691
1370	7.299	196.7	A₁	0.9691
1365	7.328	0.0859	B₂	0.9691
1362	7.343	9.385	A₁	0.9691
1357	7.371	0.0066	B₂	0.9691
1355	7.381	0.1035	A₁	0.9691
1351	7.403	415.9	B₂	0.9691
1347	7.424	64.26	A₁	0.9691
1346	7.429	5.66	A₁	0.9691
1333	7.502	38.03	B₂	0.9691
1332	7.508	140.2	A₁	0.9691
1328	7.53	139.4	A₁	0.9691
1326	7.541	17.4	B₂	0.9691
1322	7.563	306	B₂	0.9691
1305	7.663	445	B₂	0.9691
1300	7.693	215.5	A₁	0.9691
1291	7.747	131.4	A₁	0.9691
1290	7.751	38.78	A₁	0.9691
1274	7.852	47.56	B₂	0.9691
1273	7.856	527.7	A₁	0.9691
1257	7.953	86.82	B₂	0.9691
1255	7.968	182.4	A₁	0.9691
1252	7.986	0.3116	A₁	0.9691
1243	8.044	172.3	B₂	0.9691
1239	8.068	4.056	A₁	0.9691
1228	8.145	45.85	B₂	0.9691
1222	8.183	143.8	A₁	0.9691
1201	8.329	26.9	B₂	0.9691
1194	8.376	0.4774	B₂	0.9691
1192	8.387	18.03	A₁	0.9691
1182	8.461	3.571	A₁	0.9691
1181	8.465	10.55	B₂	0.9691
1169	8.557	2.309	B₂	0.9691
1163	8.598	18.08	B₂	0.9691
1160	8.619	4.255	A₁	0.9691
1141	8.766	37.43	A₁	0.9691
1138	8.786	21.23	A₁	0.9691
1118	8.941	14.73	B₂	0.9691
1104	9.056	15.23	B₂	0.9691
1092	9.158	15.94	B₂	0.9691
1088	9.189	64.75	A₁	0.9691
1083	9.23	6.222	A₁	0.9794
1073	9.317	2.743	B₂	0.9794
1067	9.372	15.07	B₂	0.9794
1058	9.452	5.11	A₁	0.9794
1047	9.554	66.31	B₂	0.9794
1047	9.554	115.5	A₁	0.9794
996.8	10.03	12.45	B₂	0.9794
996.7	10.03	0.1866	B₁	0.9794
996.5	10.03	0	A₂	0.9794
991.8	10.08	7.189	A₁	0.9794
984.5	10.16	0.0069	B₁	0.9794
984.1	10.16	0.1059	B₂	0.9794
977	10.24	0	A₂	0.9794
963.7	10.38	0.1822	B₁	0.9794
958.6	10.43	0	A₂	0.9794
956	10.46	0.0592	B₁	0.9794
948.4	10.54	16.1	A₁	0.9794
948	10.55	0	A₂	0.9794
939	10.65	0.2686	B₁	0.9794
928	10.78	0	A₂	0.9794
923.3	10.83	0.6516	A₁	0.9794
912.7	10.96	0.1253	B₁	0.9794
899.5	11.12	0	A₂	0.9794
897.4	11.14	13.26	B₂	0.9794
867.2	11.53	15.98	B₂	0.9794
855.8	11.69	0	A₂	0.9794
855.7	11.69	0.5018	B₁	0.9794
836.4	11.96	51.81	A₁	0.9794
832.3	12.01	11.93	A₁	0.9794
832.3	12.01	3.413	B₂	0.9794
827.9	12.08	0	A₂	0.9794
827.3	12.09	31.74	B₁	0.9794
808.4	12.37	0	A₂	0.9794
808	12.38	36.02	B₁	0.9794
806.5	12.4	0	A₂	0.9794
796.3	12.56	1.608	B₂	0.9794
788.3	12.69	65.66	B₁	0.9794
766.4	13.05	11.58	B₂	0.9794
763.2	13.1	0	A₂	0.9794
760.5	13.15	132.2	B₁	0.9794
756.4	13.22	56.73	A₁	0.9794
740.3	13.51	0	A₂	0.9794
737.1	13.57	12.94	A₁	0.9794
736.5	13.58	5.261	B₁	0.9794
715.4	13.98	0	A₂	0.9794
714.7	13.99	19.75	B₂	0.9794
710.8	14.07	8.487	B₁	0.9794
706.6	14.15	1.079	B₁	0.9794
702	14.25	0	A₂	0.9794
696.4	14.36	20.99	A₁	0.9794
693.4	14.42	0	A₂	0.9794
686.3	14.57	0.385	B₁	0.9794
665.8	15.02	5.331	B₂	0.9794
661.6	15.12	0	A₂	0.9794
660.7	15.14	1.813	A₁	0.9794
647.4	15.45	57.26	B₂	0.9794
643.3	15.55	0.4868	B₁	0.9794
633.6	15.78	0	A₂	0.9794
631	15.85	17.86	A₁	0.9794
614.7	16.27	13.54	B₂	0.9794
612.6	16.32	0.0133	B₁	0.9794
611.8	16.35	0	A₂	0.9794
604.7	16.54	11.31	A₁	0.9794
604.3	16.55	9.8	B₂	0.9794
603.5	16.57	0	A₂	0.9794
600.5	16.65	0.559	B₁	0.9794
600.1	16.66	1.19	B₂	0.9794
566	17.67	0.4464	B₂	0.9794
565.3	17.69	0	A₂	0.9794
563.7	17.74	20.79	A₁	0.9794
559.5	17.87	0.4608	B₁	0.9794
545.9	18.32	7.981	A₁	0.9794
545.5	18.33	0.0352	B₂	0.9794
540.4	18.5	0	A₂	0.9794
535.5	18.67	2.207	B₁	0.9794
529.3	18.89	0.1706	B₂	0.9794
512.4	19.52	0.2099	A₁	0.9794
507.9	19.69	0.1793	B₁	0.9794
503.5	19.86	0	A₂	0.9794
486.6	20.55	15.8	A₁	0.9794
481.9	20.75	0.0001	B₁	0.9794
477	20.96	0	A₂	0.9794
461.6	21.66	1.154	B₂	0.9794
459.1	21.78	0	A₂	0.9794
454.5	22	2.925	B₁	0.9794
451.9	22.13	0.7378	A₁	0.9794
449	22.27	0	A₂	0.9794
443.9	22.53	3.325	B₁	0.9794
435.3	22.97	3.102	B₂	0.9794
397.9	25.13	13.59	B₂	0.9794
389.7	25.66	0	A₂	0.9794
389.3	25.69	2.973	B₂	0.9794
382	26.18	0.0278	A₁	0.9794
377	26.53	0.1133	B₁	0.9794
352.8	28.34	0	A₂	0.9794
347.5	28.78	0.4316	A₁	0.9794
320.8	31.18	0	A₂	0.9794
314.6	31.78	0.6807	A₁	0.9794
313	31.95	0.4372	B₁	0.9794
296.2	33.76	1.612	B₂	0.9794
293.2	34.1	0	A₂	0.9794
286.2	34.94	0.0345	B₁	0.9794
280.3	35.68	2.616	A₁	0.9794
273.2	36.61	1.09	B₁	0.9794
256.1	39.05	0	A₂	0.9794
251.3	39.8	2.13	B₁	0.9794
231.4	43.22	0.0025	A₁	0.9794
220.2	45.41	0.6263	B₂	0.9794
198.7	50.33	0	A₂	0.9794
190.8	52.41	0.7326	B₂	0.9794
167.8	59.59	0.9864	B₁	0.9794
138.7	72.1	7.415	A₁	0.9794
138.3	72.33	0	A₂	0.9794
132.5	75.45	1.354	B₁	0.9794
121.2	82.5	0	A₂	0.9794
106.3	94.07	0.011	B₁	0.9794
80.33	124.5	5.161	B₁	0.9794
70.27	142.3	0	A₂	0.9794
67.1	149	0.0369	B₁	0.9794
34.95	286.1	0	A₂	0.9794
27.99	357.3	0	A₂	0.9794
25.99	384.7	0.5549	B₁	0.9794
12.41	805.9	0.0517	B₁	0.9794
11.86	843.1	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