NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3072	3.256	133	A₁	0.9595
3071	3.257	30.43	A₁	0.9595
3070	3.257	183.8	B₂	0.9595
3070	3.258	12.28	B₂	0.9595
3069	3.258	91.08	A₁	0.9595
3069	3.259	12.25	B₂	0.9595
3054	3.275	3.174	A₁	0.9595
3053	3.275	47.06	B₂	0.9595
3051	3.277	6.76	A₁	0.9595
3051	3.278	26.25	B₂	0.9595
3050	3.278	8.929	A₁	0.9595
3050	3.279	15.22	B₂	0.9595
3049	3.28	1.875	A₁	0.9595
3048	3.281	1.882	B₂	0.9595
3047	3.282	5.285	A₁	0.9595
3047	3.282	0.0049	B₂	0.9595
3046	3.283	47.13	A₁	0.9595
3046	3.283	0.0024	B₂	0.9595
2880	3.472	15.62	B₁	0.9595
2864	3.491	58.07	A₁	0.9595
1606	6.226	3.289	A₁	0.9523
1603	6.237	5.317	B₂	0.9523
1595	6.27	11.23	A₁	0.9523
1591	6.284	11	A₁	0.9523
1591	6.285	1.892	B₂	0.9523
1573	6.358	7.945	B₂	0.9523
1573	6.359	28.67	A₁	0.9523
1568	6.379	2.569	A₁	0.9523
1563	6.397	13.41	B₂	0.9523
1558	6.418	0.1735	A₁	0.9523
1554	6.434	0.0022	A₁	0.9523
1550	6.451	4.283	B₂	0.9523
1543	6.48	5.417	A₁	0.9523
1536	6.509	4.501	B₂	0.9523
1524	6.561	6.884	A₁	0.9523
1509	6.627	0.1617	B₂	0.9523
1502	6.659	0.8646	B₂	0.9523
1490	6.709	6.105	A₁	0.9523
1488	6.722	0.0012	B₂	0.9523
1485	6.734	3.944	B₂	0.9523
1471	6.799	0.1867	B₂	0.9523
1470	6.802	0.7124	A₁	0.9523
1457	6.863	1.481	A₁	0.9523
1453	6.884	0.4616	B₂	0.9523
1446	6.916	16.36	A₁	0.9523
1440	6.946	1.101	B₂	0.9523
1438	6.955	1.983	A₁	0.9523
1432	6.981	5.516	A₁	0.9523
1423	7.027	0.0012	B₂	0.9523
1421	7.037	14.37	A₁	0.9523
1417	7.055	0.3023	A₁	0.9523
1416	7.06	2.246	B₂	0.9523
1411	7.086	0.3904	B₂	0.9523
1410	7.091	0.136	A₁	0.9523
1388	7.203	0.8364	B₂	0.9523
1387	7.211	0.0265	A₁	0.9523
1382	7.234	0.4813	B₂	0.9523
1380	7.248	6.682	A₁	0.9523
1378	7.254	0.4282	B₂	0.9523
1376	7.268	0.9254	B₂	0.9523
1374	7.279	0.1972	A₁	0.9523
1369	7.306	5.756	A₁	0.9523
1360	7.355	0.0103	B₂	0.9523
1357	7.371	8.774	A₁	0.9523
1354	7.387	0.374	B₂	0.9523
1354	7.388	1.12	A₁	0.9523
1350	7.408	0.0057	A₁	0.9523
1347	7.425	2.313	B₂	0.9523
1332	7.507	0.6819	B₂	0.9523
1330	7.516	0.4793	A₁	0.9523
1325	7.547	3.556	B₂	0.9523
1319	7.582	0.5931	A₁	0.9523
1317	7.595	7.932	B₂	0.9523
1308	7.648	0.3269	B₂	0.9523
1303	7.672	34.8	A₁	0.9523
1292	7.739	0.4933	A₁	0.9523
1288	7.765	1.777	B₂	0.9523
1280	7.812	0.1006	A₁	0.9523
1274	7.85	1.082	B₂	0.9523
1261	7.93	1.899	A₁	0.9523
1260	7.935	7.58	B₂	0.9523
1246	8.027	14.26	A₁	0.9523
1227	8.147	0.0407	B₂	0.9523
1222	8.184	8.482	B₂	0.9523
1220	8.198	12.94	A₁	0.9523
1211	8.256	1.125	B₂	0.9523
1208	8.281	4.003	A₁	0.9523
1200	8.333	0	A₂	0.9523
1193	8.383	1.49	B₂	0.9523
1189	8.409	0.0669	A₁	0.9523
1189	8.409	0.3295	B₂	0.9523
1184	8.448	18.2	A₁	0.9523
1180	8.476	0.8388	B₂	0.9523
1179	8.483	0.5932	A₁	0.9523
1163	8.597	0.0003	A₁	0.9523
1163	8.598	3.001	B₂	0.9523
1152	8.677	8.729	B₂	0.9523
1148	8.708	2.784	A₁	0.9523
1140	8.768	2.017	B₂	0.9523
1122	8.912	2.668	B₂	0.9523
1107	9.031	0.2422	A₁	0.9523
1103	9.065	3.871	A₁	0.9523
1085	9.215	2.204	B₂	0.9523
1080	9.258	0.8831	A₁	0.9523
1070	9.35	1.488	B₂	0.9523
1023	9.775	0.3338	A₁	0.9563
1015	9.855	6.376	A₁	0.9563
993.4	10.07	2.305	B₂	0.9563
974.8	10.26	0.06	B₁	0.9563
974.5	10.26	0	A₂	0.9563
973.7	10.27	0.1471	A₁	0.9563
972.5	10.28	1.264	B₂	0.9563
972.4	10.28	0.0203	B₁	0.9563
968.2	10.33	0.6217	B₁	0.9563
959.9	10.42	0.4466	A₁	0.9563
958.1	10.44	0	A₂	0.9563
954	10.48	0	A₂	0.9563
932.4	10.73	0.3334	B₂	0.9563
931.6	10.73	17.04	B₁	0.9563
908.9	11	0.8299	B₂	0.9563
904.1	11.06	142.1	B₁	0.9563
901.9	11.09	0	A₂	0.9563
894.3	11.18	0.0019	A₁	0.9563
887.5	11.27	0	A₂	0.9563
886.6	11.28	32.43	B₁	0.9563
862.6	11.59	10.88	B₁	0.9563
856.8	11.67	0	A₂	0.9563
855.3	11.69	2.799	A₁	0.9563
831.9	12.02	0.0021	B₂	0.9563
828.5	12.07	0	B₂	0.9563
824	12.14	5.642	A₁	0.9563
823.9	12.14	23.14	B₁	0.9563
815.4	12.26	0	A₂	0.9563
809.4	12.35	9.722	B₁	0.9563
803.5	12.45	8.516	B₂	0.9563
788.3	12.69	0	A₂	0.9563
787.5	12.7	0.5252	A₁	0.9563
784.3	12.75	21.1	B₁	0.9563
781	12.8	4.618	B₁	0.9563
778.7	12.84	0	A₂	0.9563
771.6	12.96	5.673	A₁	0.9563
769.3	13	3.404	B₁	0.9563
767.1	13.04	1.903	B₂	0.9563
763.6	13.1	0	A₂	0.9563
761.7	13.13	0	A₂	0.9563
757.1	13.21	6.382	B₁	0.9563
747.2	13.38	0	A₂	0.9563
745	13.42	0.4792	B₂	0.9563
738.8	13.53	0.9854	B₁	0.9563
731.4	13.67	1.021	A₁	0.9563
721	13.87	0.036	B₁	0.9563
717.6	13.93	0.0068	B₂	0.9563
709	14.1	0	A₂	0.9563
707.7	14.13	4.088	A₁	0.9563
705.1	14.18	3.784	B₁	0.9563
693.7	14.42	0	A₂	0.9563
685.8	14.58	0.0369	B₁	0.9563
680.2	14.7	0.1101	B₁	0.9563
672.3	14.87	1.09	A₁	0.9563
658.5	15.19	0	B₂	0.9563
654.8	15.27	0	A₂	0.9563
650	15.38	0.2661	B₂	0.9563
642.6	15.56	0.0101	A₁	0.9563
625.7	15.98	1.402	A₁	0.9563
621.4	16.09	0.6496	B₂	0.9563
611.9	16.34	9.03	A₁	0.9563
609.9	16.4	0.2131	B₁	0.9563
608.4	16.44	0	A₂	0.9563
606.4	16.49	1.324	B₁	0.9563
601.2	16.63	0	A₂	0.9563
594.4	16.82	0.4742	B₂	0.9563
591	16.92	7.566	B₁	0.9563
585.9	17.07	5.204	A₁	0.9563
571.1	17.51	3.305	B₁	0.9563
569.7	17.55	0	A₂	0.9563
560.7	17.84	1.267	B₂	0.9563
559.4	17.88	0	A₂	0.9563
557.3	17.94	11.26	B₁	0.9563
556.1	17.98	0.0047	B₂	0.9563
544.5	18.37	0.0001	A₁	0.9563
538	18.59	1.721	B₁	0.9563
535.4	18.68	0	A₂	0.9563
529.4	18.89	0.0552	B₁	0.9563
525.7	19.02	0.3105	B₂	0.9563
525.3	19.04	4.252	A₁	0.9563
514.9	19.42	0.7197	B₂	0.9563
485.2	20.61	1.078	B₂	0.9563
483.3	20.69	0.7579	A₁	0.9563
483.1	20.7	0	A₂	0.9563
470.5	21.26	0.3079	A₁	0.9563
466.5	21.43	0.0235	B₂	0.9563
449.7	22.24	0	A₂	0.9563
439.4	22.76	0.0107	A₁	0.9563
418	23.92	0.006	B₁	0.9563
415.9	24.04	0.0498	B₂	0.9563
398	25.12	1.017	A₁	0.9563
397.6	25.15	0.0195	B₁	0.9563
393.8	25.39	0	A₂	0.9563
383.7	26.07	0	A₂	0.9563
380.6	26.27	1.993	B₁	0.9563
368.8	27.11	0.0075	A₁	0.9563
366.6	27.28	0.0239	B₁	0.9563
357.9	27.94	0	A₂	0.9563
349.3	28.63	1.133	B₁	0.9563
342.7	29.18	0.694	B₂	0.9563
326	30.68	0	A₂	0.9563
325	30.77	1.062	B₂	0.9563
303.7	32.92	0.573	B₁	0.9563
301.2	33.2	0.0024	A₁	0.9563
288.7	34.64	0	A₂	0.9563
274.8	36.39	0.3067	B₁	0.9563
267.3	37.42	8.614	A₁	0.9563
246.7	40.54	0	A₂	0.9563
245.9	40.67	2.995	B₁	0.9563
243.7	41.03	0.0019	B₂	0.9563
230.4	43.39	0.0806	A₁	0.9563
228.6	43.74	0	A₂	0.9563
220.4	45.38	3.038	B₁	0.9563
218	45.87	2.191	B₂	0.9563
186.2	53.71	0	A₂	0.9563
184.8	54.1	1.103	B₁	0.9563
159.7	62.6	0.0278	B₁	0.9563
130.6	76.56	0.1917	B₁	0.9563
129.9	76.97	0	A₂	0.9563
119.1	83.99	0	A₂	0.9563
89.56	111.7	0.1794	B₁	0.9563
72.21	138.5	2.564	B₁	0.9563
68.64	145.7	0	A₂	0.9563
45.11	221.7	0.5463	B₁	0.9563
37.19	268.9	0	A₂	0.9563
27.95	357.7	0.2039	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G geom=check guess=check freq

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