NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.191	0.5243	A	0.9597
3133	3.191	1.357	A	0.9597
3132	3.193	30.07	A	0.9597
3131	3.194	20.27	A	0.9597
3112	3.213	31.63	A	0.9597
3111	3.214	33.36	A	0.9597
3109	3.216	30.41	A	0.9597
3108	3.217	50.96	A	0.9597
3099	3.227	1.176	A	0.9597
3098	3.228	6.761	A	0.9597
3096	3.23	18.06	A	0.9597
3096	3.23	22.19	A	0.9597
3093	3.233	17.69	A	0.9597
3093	3.233	13.35	A	0.9597
3092	3.235	19.45	A	0.9597
3090	3.236	4.607	A	0.9597
3090	3.236	3.382	A	0.9597
3089	3.237	0.6915	A	0.9597
3088	3.238	2.829	A	0.9597
3083	3.243	6.128	A	0.9597
3074	3.253	34.8	A	0.9597
3073	3.254	44.16	A	0.9597
3072	3.255	34.15	A	0.9597
3064	3.264	29.53	A	0.9597
3063	3.264	0.9462	A	0.9597
3063	3.265	26.9	A	0.9597
3062	3.265	8.575	A	0.9597
3059	3.269	0.955	A	0.9597
3059	3.269	0.7754	A	0.9597
3058	3.27	0.5167	A	0.9597
1619	6.178	0.041	A	0.9691
1615	6.192	0.8036	A	0.9691
1613	6.199	0.656	A	0.9691
1612	6.203	0.6356	A	0.9691
1608	6.219	0.934	A	0.9691
1604	6.235	0.762	A	0.9691
1602	6.243	1.725	A	0.9691
1601	6.244	5	A	0.9691
1598	6.256	10.88	A	0.9691
1596	6.267	10.37	A	0.9691
1591	6.285	4.755	A	0.9691
1590	6.29	1.445	A	0.9691
1584	6.314	4.862	A	0.9691
1583	6.319	0.2326	A	0.9691
1579	6.334	14.83	A	0.9691
1573	6.357	1.447	A	0.9691
1569	6.372	21.1	A	0.9691
1549	6.457	2.275	A	0.9691
1538	6.504	5.741	A	0.9691
1518	6.587	19.24	A	0.9691
1503	6.653	2.558	A	0.9691
1499	6.671	8.11	A	0.9691
1498	6.675	8.597	A	0.9691
1493	6.698	0.2532	A	0.9691
1491	6.709	13.95	A	0.9691
1484	6.738	12.83	A	0.9691
1481	6.751	9.743	A	0.9691
1466	6.823	2.444	A	0.9691
1457	6.861	5.986	A	0.9691
1455	6.871	20.36	A	0.9691
1450	6.899	2.301	A	0.9691
1443	6.928	24.24	A	0.9691
1436	6.963	7.257	A	0.9691
1433	6.976	139	A	0.9691
1426	7.012	41.74	A	0.9691
1408	7.104	0.4317	A	0.9691
1402	7.135	22.46	A	0.9691
1394	7.176	1.13	A	0.9691
1376	7.269	11.9	A	0.9691
1369	7.304	20.73	A	0.9691
1352	7.399	3.892	A	0.9691
1344	7.442	0.653	A	0.9691
1341	7.46	0.0549	A	0.9691
1339	7.467	0.1303	A	0.9691
1338	7.474	0.5312	A	0.9691
1333	7.504	0.421	A	0.9691
1331	7.512	0.1221	A	0.9691
1330	7.522	2.342	A	0.9691
1324	7.553	0.4663	A	0.9691
1320	7.576	0.1058	A	0.9691
1318	7.589	0.82	A	0.9691
1311	7.63	2.086	A	0.9691
1310	7.633	2.971	A	0.9691
1305	7.666	2.55	A	0.9691
1303	7.677	0.1212	A	0.9691
1298	7.704	3.511	A	0.9691
1295	7.721	1.641	A	0.9691
1285	7.785	1.498	A	0.9691
1276	7.838	0.4206	A	0.9691
1270	7.873	2.676	A	0.9691
1262	7.925	2.296	A	0.9691
1262	7.926	2.275	A	0.9691
1260	7.935	1.067	A	0.9691
1254	7.977	3.624	A	0.9691
1250	7.998	8.355	A	0.9691
1239	8.068	0.0911	A	0.9691
1237	8.082	3.601	A	0.9691
1231	8.122	1.641	A	0.9691
1228	8.146	6.751	A	0.9691
1210	8.267	1.239	A	0.9691
1208	8.277	4.258	A	0.9691
1197	8.358	0.3938	A	0.9691
1188	8.419	2.39	A	0.9691
1187	8.428	0.1675	A	0.9691
1176	8.505	4.609	A	0.9691
1170	8.544	0.9391	A	0.9691
1166	8.575	0.541	A	0.9691
1157	8.642	0.8532	A	0.9691
1147	8.715	1.571	A	0.9691
1131	8.84	1.342	A	0.9691
1122	8.909	6.079	A	0.9691
1119	8.94	2.036	A	0.9691
1115	8.966	3.136	A	0.9691
1108	9.022	0.0567	A	0.9691
1106	9.044	0.308	A	0.9691
1104	9.062	0.2041	A	0.9691
1101	9.086	0.4526	A	0.9691
1087	9.2	0.2859	A	0.9691
1085	9.218	0.0786	A	0.9794
1074	9.313	4.02	A	0.9794
1073	9.319	0.5034	A	0.9794
1069	9.355	3.763	A	0.9794
1064	9.4	2.166	A	0.9794
1056	9.466	3.709	A	0.9794
1027	9.733	0.8168	A	0.9794
1009	9.913	0.7799	A	0.9794
1005	9.946	2.732	A	0.9794
998.9	10.01	0.8501	A	0.9794
996.8	10.03	0.6181	A	0.9794
992.3	10.08	0.3152	A	0.9794
959.2	10.43	0.0001	A	0.9794
957.6	10.44	0.0156	A	0.9794
953.6	10.49	0.0106	A	0.9794
947.1	10.56	0.3506	A	0.9794
944.6	10.59	0.4892	A	0.9794
942.6	10.61	0.1577	A	0.9794
940.4	10.63	0.601	A	0.9794
936.1	10.68	0.0658	A	0.9794
920.8	10.86	1.384	A	0.9794
920.7	10.86	0.1474	A	0.9794
907.7	11.02	0.0125	A	0.9794
900.8	11.1	0.8207	A	0.9794
880.8	11.35	0.0778	A	0.9794
878.6	11.38	1.8	A	0.9794
875.7	11.42	0.299	A	0.9794
873.3	11.45	0.2483	A	0.9794
864.4	11.57	1.478	A	0.9794
860.8	11.62	3.904	A	0.9794
853.5	11.72	0.1299	A	0.9794
852.8	11.73	3.667	A	0.9794
851.9	11.74	1.751	A	0.9794
846.2	11.82	0.6661	A	0.9794
846	11.82	0.0102	A	0.9794
843.6	11.85	0.4521	A	0.9794
840.6	11.9	17.94	A	0.9794
828.4	12.07	21.85	A	0.9794
821	12.18	4.725	A	0.9794
819.5	12.2	0.0586	A	0.9794
811.5	12.32	0.2114	A	0.9794
805.3	12.42	3.504	A	0.9794
793.2	12.61	3.395	A	0.9794
789.6	12.66	39.3	A	0.9794
786.1	12.72	59.24	A	0.9794
784	12.76	0.0264	A	0.9794
769.5	13	0.0125	A	0.9794
769.1	13	0.3153	A	0.9794
764.9	13.07	16.62	A	0.9794
761.5	13.13	0.5767	A	0.9794
754.6	13.25	80.35	A	0.9794
753.8	13.27	4.048	A	0.9794
752.1	13.3	6.552	A	0.9794
750.2	13.33	51.95	A	0.9794
742.4	13.47	5.124	A	0.9794
735.1	13.6	0.3451	A	0.9794
730.5	13.69	0.3802	A	0.9794
723.3	13.82	0.1399	A	0.9794
715.6	13.97	7.611	A	0.9794
712.6	14.03	3.654	A	0.9794
711.4	14.06	0.108	A	0.9794
706	14.16	12.25	A	0.9794
702.8	14.23	1.756	A	0.9794
700.6	14.27	6.276	A	0.9794
692.8	14.43	0.7015	A	0.9794
683.2	14.64	0.0772	A	0.9794
673.5	14.85	0.0896	A	0.9794
668.4	14.96	0.0141	A	0.9794
661.2	15.12	2.204	A	0.9794
657.1	15.22	0.3763	A	0.9794
640.5	15.61	1.652	A	0.9794
637.7	15.68	2.607	A	0.9794
627.3	15.94	1.346	A	0.9794
621.9	16.08	8.298	A	0.9794
619.4	16.14	0.132	A	0.9794
618.2	16.18	0.428	A	0.9794
615.5	16.25	0.7304	A	0.9794
614.8	16.26	0.5254	A	0.9794
607.6	16.46	0.0523	A	0.9794
599.9	16.67	0.3386	A	0.9794
583.6	17.13	0.3627	A	0.9794
562.2	17.79	1.046	A	0.9794
555.8	17.99	0.394	A	0.9794
550.8	18.16	7.561	A	0.9794
550.2	18.18	7.02	A	0.9794
546.3	18.31	2.369	A	0.9794
544.5	18.37	8.644	A	0.9794
531.4	18.82	1.281	A	0.9794
527.9	18.94	27.06	A	0.9794
527.5	18.96	1.885	A	0.9794
504.9	19.8	0.1251	A	0.9794
502.8	19.89	3.412	A	0.9794
491.5	20.35	3.629	A	0.9794
484.8	20.62	0.2321	A	0.9794
476	21.01	1.327	A	0.9794
471.1	21.23	0.9786	A	0.9794
463	21.6	0.4072	A	0.9794
451.9	22.13	0.0646	A	0.9794
442.6	22.6	0.6402	A	0.9794
437.5	22.86	0.1487	A	0.9794
431.2	23.19	1.519	A	0.9794
430.9	23.21	1.027	A	0.9794
422.3	23.68	0.1608	A	0.9794
418.7	23.89	0.9061	A	0.9794
412.8	24.23	0.9532	A	0.9794
411.5	24.3	0.0897	A	0.9794
407.7	24.53	0.3233	A	0.9794
404.8	24.7	1.286	A	0.9794
396.5	25.22	1.331	A	0.9794
372.5	26.84	1.07	A	0.9794
358	27.93	0.504	A	0.9794
345.7	28.93	0.0607	A	0.9794
333.7	29.97	0.0704	A	0.9794
318.4	31.41	0.1367	A	0.9794
311.1	32.15	0.0093	A	0.9794
305.2	32.77	0.0939	A	0.9794
297.2	33.65	0.1449	A	0.9794
287.3	34.81	0.6125	A	0.9794
273.3	36.59	0.0012	A	0.9794
264.4	37.83	0.0545	A	0.9794
236.4	42.3	0.8719	A	0.9794
233.4	42.84	0.3799	A	0.9794
226.6	44.13	0.0981	A	0.9794
210.2	47.57	0.476	A	0.9794
196.5	50.88	0.0133	A	0.9794
184.9	54.08	0.1132	A	0.9794
172.1	58.12	0.0586	A	0.9794
151.5	66.03	0.1361	A	0.9794
136.1	73.48	0.0611	A	0.9794
130.4	76.7	0.0286	A	0.9794
125	80.03	0.686	A	0.9794
121.1	82.57	0.0026	A	0.9794
117.9	84.85	0.6772	A	0.9794
107.4	93.11	0.5923	A	0.9794
88.24	113.3	0.0064	A	0.9794
77.89	128.4	1.071	A	0.9794
71.99	138.9	0.0047	A	0.9794
70.62	141.6	0.3018	A	0.9794
62.23	160.7	0.0248	A	0.9794
42.32	236.3	0.0175	A	0.9794
39.76	251.5	0.0201	A	0.9794
26.35	379.6	0.0242	A	0.9794
17.93	557.8	0.0006	A	0.9794
14.83	674.3	0.0019	A	0.9794
7.994	1251	0.0008	A	0.9794
7.088	1411	0.0103	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