NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3102	3.224	3.03	A₁	0.9597
3102	3.224	57.66	B₂	0.9597
3079	3.247	0.2769	A₁	0.9597
3079	3.247	2.072	B₂	0.9597
3069	3.258	85.02	A₁	0.9597
3068	3.259	137.4	A₁	0.9597
3067	3.26	113.9	B₂	0.9597
3067	3.26	13.69	A₁	0.9597
3067	3.261	16.86	B₂	0.9597
3066	3.262	9.012	B₂	0.9597
3056	3.272	4.752	A₁	0.9597
3056	3.272	20.56	B₂	0.9597
3051	3.277	0.0236	A₁	0.9597
3051	3.278	2.873	A₁	0.9597
3051	3.278	11.16	B₂	0.9597
3050	3.279	6.695	A₁	0.9597
3049	3.279	1.257	B₂	0.9597
3049	3.28	6.214	B₂	0.9597
3048	3.281	5.973	A₁	0.9597
3047	3.282	6.81	B₂	0.9597
1626	6.149	8.638	A₁	0.9691
1624	6.159	4.496	B₂	0.9691
1620	6.174	9.736	A₁	0.9691
1618	6.18	13.21	B₂	0.9691
1616	6.189	9.832	A₁	0.9691
1609	6.215	6.073	A₁	0.9691
1604	6.233	0.0543	B₂	0.9691
1598	6.259	0.425	A₁	0.9691
1596	6.267	0.9369	B₂	0.9691
1585	6.31	1.026	B₂	0.9691
1581	6.325	2.432	A₁	0.9691
1571	6.367	0.0733	A₁	0.9691
1549	6.454	0.2706	A₁	0.9691
1546	6.467	0.0135	A₁	0.9691
1536	6.512	2.627	B₂	0.9691
1521	6.575	4.536	B₂	0.9691
1511	6.616	0.2118	A₁	0.9691
1505	6.643	0.0009	B₂	0.9691
1499	6.672	0.7538	B₂	0.9691
1493	6.698	0.6055	B₂	0.9691
1479	6.76	2.663	B₂	0.9691
1479	6.761	0.9018	A₁	0.9691
1469	6.806	11.47	A₁	0.9691
1467	6.815	0.0005	B₂	0.9691
1466	6.822	1.046	A₁	0.9691
1452	6.888	0.6657	B₂	0.9691
1442	6.933	0.8215	A₁	0.9691
1441	6.942	0.1384	B₂	0.9691
1432	6.983	0.446	A₁	0.9691
1423	7.026	3.652	B₂	0.9691
1419	7.049	0.2057	A₁	0.9691
1416	7.064	0.2818	B₂	0.9691
1412	7.082	0.0672	A₁	0.9691
1408	7.104	5.953	A₁	0.9691
1407	7.107	0.8497	B₂	0.9691
1403	7.129	0.3097	A₁	0.9691
1399	7.15	0.4868	B₂	0.9691
1391	7.189	0.6889	A₁	0.9691
1385	7.222	0.0092	B₂	0.9691
1383	7.231	0.6761	A₁	0.9691
1376	7.265	0.3992	B₂	0.9691
1369	7.302	1.217	A₁	0.9691
1366	7.322	0.5444	B₂	0.9691
1362	7.342	0.7381	B₂	0.9691
1357	7.367	0.2558	A₁	0.9691
1353	7.39	0	B₂	0.9691
1344	7.443	6.026	A₁	0.9691
1329	7.524	5.847	A₁	0.9691
1328	7.528	0.4922	B₂	0.9691
1326	7.542	10.76	B₂	0.9691
1315	7.605	1.432	A₁	0.9691
1306	7.655	0.6648	B₂	0.9691
1297	7.707	30.51	A₁	0.9691
1289	7.756	0.9413	A₁	0.9691
1275	7.846	5.517	B₂	0.9691
1269	7.881	4.185	A₁	0.9691
1261	7.928	0.6963	B₂	0.9691
1245	8.03	2.305	B₂	0.9691
1243	8.047	12.82	A₁	0.9691
1226	8.159	6.063	A₁	0.9691
1223	8.174	0.4205	B₂	0.9691
1221	8.192	0.2691	A₁	0.9691
1214	8.24	5.867	B₂	0.9691
1208	8.275	3.281	A₁	0.9691
1207	8.287	0.2365	B₂	0.9691
1189	8.412	0.1726	A₁	0.9691
1188	8.421	5.942	B₂	0.9691
1178	8.485	21.69	B₂	0.9691
1178	8.491	6.743	A₁	0.9691
1165	8.583	0.0001	A₁	0.9691
1163	8.598	3.664	B₂	0.9691
1151	8.688	0.2697	B₂	0.9691
1150	8.694	1.683	A₁	0.9691
1145	8.735	0.0135	B₂	0.9691
1136	8.801	2.717	A₁	0.9691
1131	8.843	0.0011	B₂	0.9691
1103	9.07	0.5966	A₁	0.9691
1090	9.178	0.0672	B₂	0.9691
1086	9.209	0.4046	A₁	0.9794
1078	9.279	0.39	B₂	0.9794
1065	9.388	2.095	A₁	0.9794
1038	9.635	3.418	A₁	0.9794
1022	9.788	0.0039	A₁	0.9794
995.9	10.04	0.7696	B₂	0.9794
955.3	10.47	0.1435	B₁	0.9794
954.1	10.48	0	A₂	0.9794
952.5	10.5	0.0007	B₁	0.9794
951	10.52	0.0017	B₁	0.9794
949.7	10.53	0.4658	B₂	0.9794
941.1	10.63	0	A₂	0.9794
940.9	10.63	3.058	A₁	0.9794
938.3	10.66	0	A₂	0.9794
928.1	10.77	0.065	B₁	0.9794
925.4	10.81	0	A₂	0.9794
918.5	10.89	0.0048	B₂	0.9794
905.3	11.05	0.1895	A₁	0.9794
897.3	11.14	2.109	B₂	0.9794
882.7	11.33	114.3	B₁	0.9794
877.6	11.39	0	A₂	0.9794
873.1	11.45	0.0148	A₁	0.9794
857	11.67	74.71	B₁	0.9794
852.1	11.74	3.352	B₂	0.9794
850.4	11.76	0	A₂	0.9794
845.5	11.83	19.23	B₁	0.9794
841.6	11.88	0.4599	B₂	0.9794
830.2	12.04	12.75	B₁	0.9794
822.3	12.16	0	A₂	0.9794
801.1	12.48	0.0924	B₂	0.9794
799.6	12.51	0	A₂	0.9794
798.5	12.52	0.8711	B₁	0.9794
791.9	12.63	16.28	A₁	0.9794
791.2	12.64	13.03	B₁	0.9794
783.5	12.76	10.58	A₁	0.9794
779.5	12.83	0	A₂	0.9794
776.1	12.88	0	A₂	0.9794
771.4	12.96	1.141	B₁	0.9794
771.2	12.97	0.8105	B₂	0.9794
763	13.11	1.658	B₁	0.9794
748.7	13.36	0	A₂	0.9794
740.7	13.5	0.032	B₁	0.9794
737.9	13.55	0	A₂	0.9794
734.4	13.62	0.6901	A₁	0.9794
724.9	13.79	0	A₂	0.9794
716.9	13.95	0.5588	B₂	0.9794
704.6	14.19	6.261	A₁	0.9794
697.5	14.34	0.047	B₁	0.9794
696.8	14.35	0	A₂	0.9794
693.6	14.42	0.9191	B₂	0.9794
688.6	14.52	0.0038	A₁	0.9794
678.2	14.74	3.276	B₁	0.9794
669.7	14.93	0.0404	A₁	0.9794
667.3	14.98	3.766	B₁	0.9794
653.6	15.3	0	A₂	0.9794
653.4	15.3	5.394	A₁	0.9794
642.9	15.55	0.0434	B₂	0.9794
630.6	15.86	0.0911	B₁	0.9794
629.3	15.89	0.2057	B₂	0.9794
616.5	16.22	0	A₂	0.9794
608.8	16.43	4.948	B₁	0.9794
607.7	16.46	0.5823	A₁	0.9794
602.5	16.6	0.2226	B₁	0.9794
602.3	16.6	1.375	B₂	0.9794
600.5	16.65	0	A₂	0.9794
595.3	16.8	8.31	B₁	0.9794
583.5	17.14	0.0304	A₁	0.9794
583	17.15	0.195	B₁	0.9794
579.8	17.25	0.0212	B₂	0.9794
569.2	17.57	5.531	B₁	0.9794
559.5	17.87	0	A₂	0.9794
556.9	17.96	0.2221	B₂	0.9794
554	18.05	0.04	B₁	0.9794
546.4	18.3	0	A₂	0.9794
542.3	18.44	2.555	A₁	0.9794
529	18.9	0.611	B₂	0.9794
526.9	18.98	1.699	A₁	0.9794
521.2	19.19	0.2539	B₁	0.9794
521.1	19.19	0.0004	A₁	0.9794
514.9	19.42	0.034	B₂	0.9794
512.3	19.52	0	A₂	0.9794
495.4	20.18	1.555	B₁	0.9794
474.8	21.06	0	A₂	0.9794
472.6	21.16	1.163	B₂	0.9794
470.8	21.24	0	A₂	0.9794
466.5	21.44	0.0016	A₁	0.9794
439.7	22.74	1.097	A₁	0.9794
433.9	23.04	0.0016	B₁	0.9794
421.2	23.74	0.1968	B₂	0.9794
413.9	24.16	0.0003	B₂	0.9794
413.6	24.18	1.869	A₁	0.9794
399.1	25.06	0.0001	B₁	0.9794
387.4	25.82	0	A₂	0.9794
385.4	25.94	0.27	B₁	0.9794
381.6	26.21	2.676	A₁	0.9794
361.2	27.69	0	A₂	0.9794
341.6	29.28	1.761	B₁	0.9794
339.2	29.48	0	A₂	0.9794
335.1	29.84	2	A₁	0.9794
334.1	29.93	1.654	B₂	0.9794
325.9	30.68	1.763	B₁	0.9794
320.4	31.21	0.1796	B₂	0.9794
319.5	31.3	2.165	A₁	0.9794
299.2	33.42	0.7982	B₁	0.9794
288.1	34.71	0	A₂	0.9794
280.9	35.6	0	A₂	0.9794
255.3	39.16	0.1674	B₁	0.9794
242.8	41.18	0.0177	B₂	0.9794
231.2	43.26	0.3132	B₁	0.9794
230.6	43.37	0	A₂	0.9794
207.1	48.29	0.0032	A₁	0.9794
194.2	51.49	0.1216	B₁	0.9794
179.4	55.73	0	A₂	0.9794
178.8	55.94	1.085	B₁	0.9794
146.6	68.19	0	A₂	0.9794
143.1	69.86	0.9419	B₂	0.9794
132.6	75.4	0.8955	B₁	0.9794
110.7	90.34	0	A₂	0.9794
99.11	100.9	0.0677	B₁	0.9794
76.46	130.8	1.778	B₁	0.9794
67.84	147.4	0	A₂	0.9794
56.05	178.4	0.1285	B₁	0.9794
23.97	417.1	0.1097	B₁	0.9794
23.79	420.4	0	A₂	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