NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3140	3.184	1.531	A₁	0.9595
3138	3.187	37.13	B₂	0.9595
3118	3.207	61.69	A₁	0.9595
3114	3.211	63.53	B₂	0.9595
3114	3.211	13.21	A₁	0.9595
3112	3.213	64	A₁	0.9595
3108	3.217	2.38	B₂	0.9595
3100	3.226	17.85	A₁	0.9595
3100	3.226	24.6	B₂	0.9595
3097	3.229	6.787	B₂	0.9595
3096	3.23	0.1328	A₁	0.9595
3095	3.231	9.243	A₁	0.9595
3092	3.235	1.187	B₂	0.9595
3087	3.239	4.374	B₂	0.9595
3085	3.241	12.54	A₁	0.9595
3084	3.242	4.38	B₂	0.9595
3076	3.251	41.35	A₁	0.9595
3074	3.253	30.55	A₁	0.9595
3074	3.253	50.44	B₂	0.9595
3073	3.254	49.21	B₂	0.9595
3059	3.269	0.9524	A₁	0.9595
3059	3.269	2.535	A₁	0.9595
3059	3.269	1.052	B₂	0.9595
3059	3.27	0.585	B₂	0.9595
1594	6.275	0.0112	B₂	0.9523
1590	6.29	0.2212	A₁	0.9523
1589	6.291	0.0444	B₂	0.9523
1586	6.304	0.487	B₂	0.9523
1585	6.309	0.3105	A₁	0.9523
1584	6.315	0.2239	A₁	0.9523
1579	6.334	0.4295	B₂	0.9523
1565	6.388	0.5284	A₁	0.9523
1562	6.401	0.5719	B₂	0.9523
1558	6.419	0.0795	A₁	0.9523
1556	6.426	0.2461	B₂	0.9523
1547	6.465	0.8054	A₁	0.9523
1542	6.487	0.0982	B₂	0.9523
1534	6.521	0.1138	B₂	0.9523
1524	6.561	0.0006	A₁	0.9523
1507	6.634	6.079	A₁	0.9523
1504	6.65	1.175	B₂	0.9523
1484	6.737	14.36	B₂	0.9523
1481	6.753	27.52	A₁	0.9523
1469	6.805	38.19	A₁	0.9523
1466	6.823	47.85	B₂	0.9523
1460	6.848	0.4238	A₁	0.9523
1451	6.894	3.651	B₂	0.9523
1442	6.934	2.517	A₁	0.9523
1439	6.947	7.22	B₂	0.9523
1433	6.979	50.29	A₁	0.9523
1422	7.03	7.229	B₂	0.9523
1419	7.046	14.89	A₁	0.9523
1404	7.125	0.0002	B₂	0.9523
1374	7.276	27.54	A₁	0.9523
1369	7.306	14.87	B₂	0.9523
1359	7.359	0.564	A₁	0.9523
1356	7.374	0.5898	A₁	0.9523
1341	7.455	0.463	B₂	0.9523
1331	7.516	0.3249	B₂	0.9523
1330	7.517	0.1285	A₁	0.9523
1327	7.534	2.155	B₂	0.9523
1325	7.547	3.613	A₁	0.9523
1319	7.58	0.088	B₂	0.9523
1319	7.583	0.0813	A₁	0.9523
1313	7.615	0.7464	A₁	0.9523
1308	7.644	0.4589	B₂	0.9523
1307	7.651	0.6372	A₁	0.9523
1305	7.662	2.633	B₂	0.9523
1295	7.722	4.137	A₁	0.9523
1284	7.789	0.9327	B₂	0.9523
1277	7.833	5.8	A₁	0.9523
1267	7.894	0.8213	B₂	0.9523
1267	7.895	1.688	A₁	0.9523
1250	8.002	3.844	A₁	0.9523
1244	8.04	0.3861	B₂	0.9523
1243	8.048	0.2376	A₁	0.9523
1237	8.085	6.857	B₂	0.9523
1234	8.101	0.1399	A₁	0.9523
1227	8.151	1.181	A₁	0.9523
1209	8.27	1.587	B₂	0.9523
1206	8.292	0.924	A₁	0.9523
1187	8.426	2.576	A₁	0.9523
1185	8.441	1.361	B₂	0.9523
1179	8.48	0	B₂	0.9523
1179	8.481	0.0049	A₁	0.9523
1175	8.513	0.1349	B₂	0.9523
1160	8.618	1.203	A₁	0.9523
1148	8.707	0.9535	B₂	0.9523
1130	8.851	0.0555	B₂	0.9523
1121	8.924	0.4685	A₁	0.9523
1114	8.976	0.0038	A₁	0.9523
1101	9.079	0.0037	A₁	0.9523
1097	9.119	0.0097	B₂	0.9523
1064	9.396	0.2817	A₁	0.9523
1062	9.418	2.973	A₁	0.9563
1060	9.431	2.083	B₂	0.9563
1053	9.496	0.1113	B₂	0.9563
1045	9.569	8.668	B₂	0.9563
1045	9.57	2.41	A₁	0.9563
1034	9.667	1.437	A₁	0.9563
1010	9.905	0.056	B₂	0.9563
1001	9.99	1.752	B₂	0.9563
999.7	10	0.2713	A₁	0.9563
994.4	10.06	0.0301	B₂	0.9563
982.8	10.18	0.0002	B₁	0.9563
982.5	10.18	0	A₂	0.9563
981.6	10.19	0.0002	B₁	0.9563
978.7	10.22	0	A₂	0.9563
949.7	10.53	0	A₂	0.9563
944.7	10.59	0.0507	B₁	0.9563
942.4	10.61	0	A₂	0.9563
939.2	10.65	2.691	B₁	0.9563
930.8	10.74	1.141	B₁	0.9563
930.3	10.75	0	A₂	0.9563
925.9	10.8	0	A₂	0.9563
910.9	10.98	0.8179	B₂	0.9563
877.9	11.39	0.5557	A₁	0.9563
875.2	11.43	0.4169	A₁	0.9563
866.9	11.54	0	A₂	0.9563
859.8	11.63	0	A₂	0.9563
857.1	11.67	7.822	B₁	0.9563
856.9	11.67	0	A₂	0.9563
854.6	11.7	0.0003	B₁	0.9563
842.8	11.87	21.32	B₁	0.9563
823.3	12.15	0.8152	B₂	0.9563
819.3	12.2	0.8555	B₁	0.9563
816.9	12.24	0	A₂	0.9563
806.3	12.4	54.94	B₁	0.9563
796.7	12.55	0	A₂	0.9563
783.8	12.76	0.5871	A₁	0.9563
772.7	12.94	0	A₂	0.9563
770.7	12.98	1.325	B₂	0.9563
767.6	13.03	0	A₂	0.9563
765.9	13.06	2.516	A₁	0.9563
764.4	13.08	28.62	B₁	0.9563
757.8	13.2	0	A₂	0.9563
754.8	13.25	154.7	B₁	0.9563
746.3	13.4	52.02	B₁	0.9563
740.2	13.51	0	A₂	0.9563
732.3	13.66	0	A₂	0.9563
723.3	13.83	0.4116	B₂	0.9563
718.9	13.91	0.5483	B₁	0.9563
714.6	13.99	22.04	B₁	0.9563
711.6	14.05	5.051	A₁	0.9563
703.4	14.22	1.731	B₂	0.9563
697	14.35	0	A₂	0.9563
693.2	14.43	1.472	A₁	0.9563
671.7	14.89	0	A₂	0.9563
668.6	14.96	2.922	B₂	0.9563
648.6	15.42	1.526	B₁	0.9563
644.3	15.52	6.011	A₁	0.9563
640.8	15.6	2.904	B₂	0.9563
634.6	15.76	0	A₂	0.9563
627.3	15.94	2.836	B₂	0.9563
625.5	15.99	0.2478	A₁	0.9563
618.8	16.16	1.157	B₂	0.9563
610.5	16.38	2.262	B₂	0.9563
602.6	16.59	0	A₂	0.9563
583.1	17.15	0.0182	B₁	0.9563
576.4	17.35	8.042	A₁	0.9563
556.2	17.98	0.0004	B₁	0.9563
555.5	18	0	A₂	0.9563
546.2	18.31	0.044	B₂	0.9563
537.7	18.6	2.08	B₁	0.9563
531.5	18.82	0	A₂	0.9563
530.5	18.85	0.0441	A₁	0.9563
511.4	19.55	1.072	B₂	0.9563
487.7	20.51	0.936	B₂	0.9563
485.1	20.61	0	A₂	0.9563
472.7	21.16	0.1428	A₁	0.9563
471.7	21.2	0	A₂	0.9563
470.7	21.24	0.4287	B₁	0.9563
455	21.98	0.9266	B₁	0.9563
449.7	22.24	1.792	B₂	0.9563
444.7	22.49	0	A₂	0.9563
429.7	23.27	2.873	A₁	0.9563
428.2	23.35	8.796	B₁	0.9563
413.6	24.18	2.668	A₁	0.9563
409.4	24.43	0.6318	B₁	0.9563
408.7	24.47	0.2647	B₂	0.9563
403.8	24.77	1.935	A₁	0.9563
382.3	26.16	0.02	B₁	0.9563
321.8	31.07	0	A₂	0.9563
316.1	31.63	0	A₂	0.9563
306.1	32.67	0.0153	B₂	0.9563
304.6	32.82	0.0371	B₁	0.9563
296.5	33.72	0	A₂	0.9563
291.2	34.34	0.0099	A₁	0.9563
288.2	34.7	0.0871	B₂	0.9563
280.5	35.65	0.4352	B₁	0.9563
275.2	36.34	0.1229	A₁	0.9563
269.4	37.13	0	A₂	0.9563
217.4	46	0.0044	B₁	0.9563
193.5	51.68	0.193	A₁	0.9563
171.6	58.27	0.0104	B₂	0.9563
153.3	65.22	0	A₂	0.9563
151.8	65.87	1.31	B₁	0.9563
150	66.68	0.0398	A₁	0.9563
134.3	74.44	0	A₂	0.9563
106.1	94.26	0.9845	B₁	0.9563
84.72	118	0.8929	B₁	0.9563
75.19	133	0	A₂	0.9563
71.67	139.5	0	A₂	0.9563
70.51	141.8	0.415	B₁	0.9563
66.87	149.5	0.0518	B₂	0.9563
41.33	242	0.0201	B₁	0.9563
31.37	318.8	0	A₂	0.9563
29.29	341.5	0.0723	B₁	0.9563
13.59	735.6	0.0276	B₁	0.9563
9.186	1089	0	A₂	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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