NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3105	3.221	32.14	A₁	0.9597
3094	3.232	13.41	B₂	0.9597
3087	3.24	22.88	A₁	0.9597
3081	3.245	26.51	B₂	0.9597
3081	3.246	75	A₁	0.9597
3080	3.247	37.14	B₂	0.9597
3078	3.248	2.69	A₁	0.9597
3071	3.256	0.0062	A₁	0.9597
3071	3.256	0.2732	B₂	0.9597
3067	3.261	0.0003	A₁	0.9597
3067	3.261	0.2901	B₂	0.9597
3066	3.262	0.1404	B₂	0.9597
3065	3.262	1.507	A₁	0.9597
3065	3.263	8.79	B₂	0.9597
3064	3.264	2.068	A₁	0.9597
3063	3.264	9.355	B₂	0.9597
3063	3.265	0.4212	A₁	0.9597
3063	3.265	5.867	B₂	0.9597
3062	3.266	1.227	A₁	0.9597
3061	3.266	0.6457	B₂	0.9597
1620	6.174	2.9	B₂	0.9691
1607	6.224	99.4	A₁	0.9691
1602	6.243	0.2876	B₂	0.9691
1593	6.277	2.144	A₁	0.9691
1592	6.282	161	B₂	0.9691
1590	6.289	0.438	A₁	0.9691
1579	6.333	21.14	A₁	0.9691
1576	6.344	30.86	B₂	0.9691
1566	6.384	31.19	B₂	0.9691
1565	6.39	211.5	A₁	0.9691
1562	6.4	56.83	A₁	0.9691
1557	6.422	0.0181	B₂	0.9691
1533	6.525	0.0239	B₂	0.9691
1530	6.537	19.59	B₂	0.9691
1518	6.587	8.152	A₁	0.9691
1517	6.592	50.53	B₂	0.9691
1504	6.651	23.42	B₂	0.9691
1497	6.682	3.549	B₂	0.9691
1495	6.69	152.2	A₁	0.9691
1486	6.728	55.06	A₁	0.9691
1477	6.773	29.38	B₂	0.9691
1474	6.782	205.4	A₁	0.9691
1459	6.854	8.418	A₁	0.9691
1445	6.921	5.723	A₁	0.9691
1443	6.93	4.885	B₂	0.9691
1442	6.933	3.845	B₂	0.9691
1441	6.938	3.111	A₁	0.9691
1432	6.983	1.152	A₁	0.9691
1420	7.042	37.92	A₁	0.9691
1417	7.058	0.2061	B₂	0.9691
1413	7.077	8.054	B₂	0.9691
1411	7.089	14.08	A₁	0.9691
1402	7.135	53.62	B₂	0.9691
1397	7.159	74.72	A₁	0.9691
1391	7.188	23.14	A₁	0.9691
1391	7.19	15.42	B₂	0.9691
1387	7.21	42.52	B₂	0.9691
1379	7.251	4.024	A₁	0.9691
1375	7.272	313.3	B₂	0.9691
1372	7.291	0.1065	A₁	0.9691
1363	7.337	30.86	A₁	0.9691
1360	7.355	11.05	B₂	0.9691
1356	7.374	57.46	B₂	0.9691
1354	7.386	36.35	A₁	0.9691
1347	7.422	0.4878	A₁	0.9691
1344	7.439	0.3888	A₁	0.9691
1330	7.516	190.9	A₁	0.9691
1328	7.53	1.101	B₂	0.9691
1320	7.577	368.2	A₁	0.9691
1300	7.69	334.4	B₂	0.9691
1295	7.72	278.3	A₁	0.9691
1289	7.757	59.97	B₂	0.9691
1289	7.759	148.8	A₁	0.9691
1266	7.902	45.58	B₂	0.9691
1262	7.925	159.7	A₁	0.9691
1259	7.946	1.15	B₂	0.9691
1256	7.961	82.63	B₂	0.9691
1247	8.02	25.01	A₁	0.9691
1220	8.195	17.93	B₂	0.9691
1215	8.23	60.84	B₂	0.9691
1207	8.285	1.484	A₁	0.9691
1203	8.313	234.9	A₁	0.9691
1193	8.381	64.14	A₁	0.9691
1192	8.391	3.043	B₂	0.9691
1183	8.453	33.48	A₁	0.9691
1173	8.526	118.4	A₁	0.9691
1170	8.55	220.4	B₂	0.9691
1164	8.593	145	B₂	0.9691
1160	8.623	24.23	A₁	0.9691
1146	8.723	9.789	A₁	0.9691
1144	8.738	32.49	B₂	0.9691
1135	8.81	55.4	B₂	0.9691
1131	8.839	0.0302	A₁	0.9691
1106	9.045	0.1309	B₂	0.9691
1091	9.169	0.378	B₂	0.9691
1089	9.182	5.36	A₁	0.9691
1078	9.275	15.76	A₁	0.9794
1072	9.333	18.26	A₁	0.9794
1063	9.406	0.0207	B₂	0.9794
1043	9.592	6.67	A₁	0.9794
1006	9.94	10.87	A₁	0.9794
983.9	10.16	0.2534	A₁	0.9794
973.2	10.28	0	A₂	0.9794
972.6	10.28	0.7556	B₁	0.9794
969.2	10.32	14.9	B₂	0.9794
969	10.32	0	A₂	0.9794
965.3	10.36	0.0118	B₁	0.9794
950.9	10.52	0	A₂	0.9794
937	10.67	0.4367	A₁	0.9794
914.4	10.94	0	A₂	0.9794
913.9	10.94	51.57	B₁	0.9794
911	10.98	33.48	B₂	0.9794
905	11.05	75.5	B₁	0.9794
901.1	11.1	0	A₂	0.9794
901.1	11.1	0.1035	B₂	0.9794
888.8	11.25	3.016	B₁	0.9794
887.3	11.27	0	A₂	0.9794
868	11.52	54.38	B₁	0.9794
863.7	11.58	0	A₂	0.9794
856.6	11.67	0.6091	A₁	0.9794
853.4	11.72	63.51	B₂	0.9794
852.4	11.73	2.9	B₁	0.9794
842.4	11.87	0.0426	B₂	0.9794
836	11.96	0	A₂	0.9794
830	12.05	4.957	B₁	0.9794
809.6	12.35	0	A₂	0.9794
804	12.44	0	A₂	0.9794
784.4	12.75	13.34	B₂	0.9794
783.8	12.76	16.86	B₁	0.9794
781.9	12.79	22.78	B₁	0.9794
781.3	12.8	18.46	B₂	0.9794
776.2	12.88	4.963	A₁	0.9794
764.7	13.08	132.5	B₂	0.9794
763.4	13.1	0	A₂	0.9794
749.8	13.34	0.0005	A₁	0.9794
747.9	13.37	2.351	B₁	0.9794
746.4	13.4	16.26	B₁	0.9794
742.3	13.47	0	A₂	0.9794
738.7	13.54	0.5151	A₁	0.9794
726	13.77	0.0493	B₁	0.9794
720.7	13.87	0.2258	A₁	0.9794
710.5	14.08	0	A₂	0.9794
710.1	14.08	2.19	B₁	0.9794
708.3	14.12	11.89	B₂	0.9794
699.9	14.29	0	A₂	0.9794
695.5	14.38	0	A₂	0.9794
676	14.79	25.55	B₂	0.9794
675.1	14.81	0.0018	B₁	0.9794
668.9	14.95	0	A₂	0.9794
640.3	15.62	0.0769	A₁	0.9794
634.1	15.77	27.46	B₂	0.9794
633.7	15.78	0	A₂	0.9794
631.7	15.83	0	A₂	0.9794
626.2	15.97	2.48	B₂	0.9794
625.3	15.99	1.49	B₂	0.9794
616.1	16.23	0	A₂	0.9794
614.9	16.26	11.96	B₂	0.9794
613.2	16.31	0.3618	A₁	0.9794
611.1	16.36	0	A₂	0.9794
608.4	16.44	0	A₂	0.9794
593.9	16.84	8.472	B₁	0.9794
589.7	16.96	1.545	B₂	0.9794
576.5	17.35	0	A₂	0.9794
571.3	17.51	36.23	B₂	0.9794
552.6	18.1	3.639	A₁	0.9794
541.9	18.46	2.573	B₁	0.9794
539.7	18.53	8.173	B₁	0.9794
534.3	18.72	3.196	B₁	0.9794
527.9	18.94	1.14	B₁	0.9794
526	19.01	65.05	B₂	0.9794
518.8	19.27	3.942	B₂	0.9794
517.2	19.34	9.741	A₁	0.9794
514.5	19.43	0.0755	B₁	0.9794
502.4	19.9	1.425	A₁	0.9794
500.4	19.98	0	A₂	0.9794
477.3	20.95	0	A₂	0.9794
471.2	21.22	0.0509	B₁	0.9794
462	21.64	0.8113	B₂	0.9794
456	21.93	6.553	A₁	0.9794
432.7	23.11	2.926	A₁	0.9794
431.8	23.16	0.0202	B₂	0.9794
424.4	23.56	10.02	A₁	0.9794
409	24.45	0.0515	B₁	0.9794
402.4	24.85	0	A₂	0.9794
399.1	25.06	0.2376	A₁	0.9794
398	25.12	0	A₂	0.9794
390.7	25.59	0.4371	B₁	0.9794
385.7	25.93	3.342	A₁	0.9794
358.5	27.89	0.0147	A₁	0.9794
340.2	29.4	0	A₂	0.9794
334.5	29.89	0.242	B₂	0.9794
332.7	30.06	0.2523	B₁	0.9794
328.1	30.48	0	A₂	0.9794
319.2	31.32	0.0562	B₂	0.9794
314.1	31.83	1.24	B₁	0.9794
299.7	33.37	0.9171	A₁	0.9794
290.9	34.38	0	A₂	0.9794
278.1	35.95	0	A₂	0.9794
265	37.73	0	A₂	0.9794
254	39.37	0.5168	B₁	0.9794
230.8	43.33	0.1709	B₁	0.9794
223.1	44.82	11.2	B₂	0.9794
221	45.24	0	A₂	0.9794
209.8	47.67	0.1242	A₁	0.9794
182.7	54.72	0.0526	B₁	0.9794
161.5	61.93	0.4777	B₁	0.9794
158.8	62.96	0	A₂	0.9794
130.3	76.72	42.41	B₂	0.9794
122.3	81.76	2.666	B₁	0.9794
114.9	87	0.5067	B₁	0.9794
100.4	99.55	0	A₂	0.9794
97.26	102.8	3.615	B₁	0.9794
63.98	156.3	0.0009	B₁	0.9794
56.42	177.2	0	A₂	0.9794
27.89	358.5	0	A₂	0.9794
23.96	417.3	0.4655	B₁	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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