NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3102	3.224	0.0905	A₁	0.9595
3102	3.224	0.0001	B₂	0.9595
3100	3.226	0.039	A₁	0.9595
3100	3.226	1.421	B₂	0.9595
3097	3.229	0.2793	A₁	0.9595
3097	3.229	0.1738	B₂	0.9595
3088	3.239	0.382	A₁	0.9595
3087	3.239	2.663	B₂	0.9595
3087	3.24	1.064	A₁	0.9595
3087	3.24	0.0001	B₂	0.9595
3084	3.243	0.3739	A₁	0.9595
3084	3.243	1.71	B₂	0.9595
3084	3.243	0.0128	A₁	0.9595
3079	3.247	0.1263	A₁	0.9595
3079	3.247	3.647	B₂	0.9595
3075	3.253	1.197	B₂	0.9595
3075	3.253	0.6261	A₁	0.9595
2903	3.445	3.449	B₁	0.9595
2881	3.471	38.08	A₁	0.9595
1577	6.34	74.87	A₁	0.9523
1569	6.375	167.8	A₁	0.9523
1567	6.384	546.3	A₁	0.9523
1566	6.386	758.2	B₂	0.9523
1558	6.417	1.382	A₁	0.9523
1557	6.421	85.15	B₂	0.9523
1553	6.437	559.1	B₂	0.9523
1543	6.482	190.6	A₁	0.9523
1535	6.513	101.2	B₂	0.9523
1530	6.535	5.742	B₂	0.9523
1529	6.541	1.885	A₁	0.9523
1518	6.59	5.987	B₂	0.9523
1517	6.593	4.048	A₁	0.9523
1504	6.65	76.09	B₂	0.9523
1495	6.688	59.92	A₁	0.9523
1491	6.709	0.0001	A₁	0.9523
1490	6.713	208.7	B₂	0.9523
1473	6.79	148.3	B₂	0.9523
1471	6.8	14.29	A₁	0.9523
1466	6.823	502.5	B₂	0.9523
1449	6.9	5.121	A₁	0.9523
1447	6.909	28.47	A₁	0.9523
1444	6.926	119.2	B₂	0.9523
1440	6.945	0.4996	A₁	0.9523
1433	6.98	10.16	A₁	0.9523
1431	6.988	516	B₂	0.9523
1429	7	65.85	B₂	0.9523
1418	7.054	86.18	B₂	0.9523
1412	7.084	184.5	B₂	0.9523
1411	7.089	5.7	A₁	0.9523
1402	7.132	16.31	B₂	0.9523
1389	7.197	236.5	A₁	0.9523
1386	7.213	90.83	A₁	0.9523
1383	7.233	96.3	B₂	0.9523
1379	7.251	38.64	B₂	0.9523
1375	7.272	6.579	A₁	0.9523
1371	7.295	2.645	B₂	0.9523
1369	7.302	46.69	A₁	0.9523
1368	7.309	5.271	A₁	0.9523
1365	7.325	40.14	B₂	0.9523
1362	7.344	24.97	B₂	0.9523
1360	7.352	7.789	A₁	0.9523
1349	7.415	253.1	A₁	0.9523
1345	7.433	6.284	B₂	0.9523
1342	7.45	132.9	A₁	0.9523
1341	7.456	1102	B₂	0.9523
1332	7.509	9.545	A₁	0.9523
1325	7.546	56.85	B₂	0.9523
1313	7.615	20.48	A₁	0.9523
1307	7.653	0.024	B₂	0.9523
1300	7.694	18.1	A₁	0.9523
1286	7.776	52.75	B₂	0.9523
1274	7.847	0.0067	A₁	0.9523
1272	7.864	21.17	B₂	0.9523
1270	7.874	79.14	A₁	0.9523
1257	7.956	22.67	B₂	0.9523
1252	7.988	0.203	A₁	0.9523
1248	8.011	214.5	B₂	0.9523
1233	8.109	55.8	B₂	0.9523
1232	8.118	0.6717	A₁	0.9523
1204	8.304	7.706	B₂	0.9523
1204	8.307	1.332	A₁	0.9523
1202	8.317	0	A₂	0.9523
1199	8.342	105.9	A₁	0.9523
1194	8.374	6.772	B₂	0.9523
1193	8.38	104.1	A₁	0.9523
1189	8.412	33.97	B₂	0.9523
1173	8.524	17.92	A₁	0.9523
1172	8.533	239.4	B₂	0.9523
1166	8.575	24.38	A₁	0.9523
1157	8.644	458.9	B₂	0.9523
1152	8.678	88.06	B₂	0.9523
1146	8.727	4.632	A₁	0.9523
1113	8.984	0.2571	A₁	0.9523
1109	9.013	2.964	B₂	0.9523
1093	9.148	2.366	B₂	0.9523
1093	9.15	13.33	A₁	0.9523
1081	9.25	16.81	B₂	0.9523
1022	9.781	2.438	A₁	0.9563
1011	9.895	6.379	B₂	0.9563
1009	9.915	0.0154	B₁	0.9563
1007	9.932	0	A₂	0.9563
1006	9.938	0.2448	B₁	0.9563
1003	9.97	0	A₂	0.9563
1000	10	0.1609	B₁	0.9563
998.6	10.01	0	A₂	0.9563
986.4	10.14	29.93	A₁	0.9563
985.2	10.15	58.97	B₂	0.9563
978	10.23	34.35	A₁	0.9563
957.5	10.44	6.082	B₂	0.9563
956.7	10.45	0.8864	A₁	0.9563
951	10.51	143.9	B₁	0.9563
946.7	10.56	0	A₂	0.9563
938.3	10.66	37.53	B₁	0.9563
929.2	10.76	0	A₂	0.9563
923	10.83	3.022	B₁	0.9563
917.8	10.9	1.954	B₁	0.9563
879.9	11.36	1.611	A₁	0.9563
853	11.72	2.507	B₂	0.9563
845.3	11.83	0	A₂	0.9563
836	11.96	0.2786	B₁	0.9563
834.5	11.98	4.863	A₁	0.9563
834.3	11.99	0	A₂	0.9563
833.2	12	15.23	B₂	0.9563
827.3	12.09	3.642	B₂	0.9563
821.1	12.18	23.29	B₁	0.9563
819	12.21	0	A₂	0.9563
818.4	12.22	4.124	A₁	0.9563
805.1	12.42	49.97	B₁	0.9563
804.6	12.43	0.4897	B₂	0.9563
800.1	12.5	0.6035	A₁	0.9563
768.8	13.01	3.008	B₁	0.9563
763.6	13.1	0	A₂	0.9563
760.2	13.15	0.7019	B₁	0.9563
757.2	13.21	0	A₂	0.9563
751	13.32	0.13	B₂	0.9563
750.6	13.32	7.044	B₁	0.9563
747.1	13.39	0	A₂	0.9563
740.2	13.51	0.007	A₁	0.9563
739	13.53	3.914	B₂	0.9563
724.9	13.79	4.864	B₁	0.9563
710.2	14.08	2.698	A₁	0.9563
708.2	14.12	9.195	B₁	0.9563
700.7	14.27	0	A₂	0.9563
693.5	14.42	1.69	B₁	0.9563
690.2	14.49	0	A₂	0.9563
680.7	14.69	0.4848	B₁	0.9563
651.1	15.36	0.4918	B₂	0.9563
650	15.38	2.78	A₁	0.9563
649	15.41	2.16	B₂	0.9563
643.1	15.55	0.5782	A₁	0.9563
624.6	16.01	0.0178	A₁	0.9563
617.8	16.19	0.9235	B₂	0.9563
617.3	16.2	0	A₂	0.9563
616.6	16.22	0.0764	B₁	0.9563
616.2	16.23	7.479	A₁	0.9563
602.4	16.6	0	A₂	0.9563
601.2	16.63	0.0284	B₁	0.9563
591.3	16.91	3.264	B₂	0.9563
590.5	16.93	6.516	A₁	0.9563
586.5	17.05	3.413	B₁	0.9563
581.7	17.19	0	A₂	0.9563
562.8	17.77	0	A₂	0.9563
560	17.86	1.315	B₂	0.9563
552.7	18.09	0	A₂	0.9563
551.7	18.13	41.44	A₁	0.9563
549.8	18.19	22.47	B₁	0.9563
534.4	18.71	1.938	B₂	0.9563
530	18.87	1.92	B₂	0.9563
528.6	18.92	9.316	B₁	0.9563
514.5	19.43	0	A₂	0.9563
509.4	19.63	0.4744	B₁	0.9563
494.8	20.21	1.919	B₂	0.9563
493.9	20.25	6.88	A₁	0.9563
486.6	20.55	0.0315	B₂	0.9563
474.6	21.07	2.501	A₁	0.9563
459.9	21.74	0.2664	B₂	0.9563
456.2	21.92	0.0745	A₁	0.9563
441.8	22.63	0.0739	B₁	0.9563
434.1	23.03	0	A₂	0.9563
412.2	24.26	0.8683	B₁	0.9563
389.4	25.68	0	A₂	0.9563
383.3	26.09	2.596	A₁	0.9563
381.2	26.24	0	A₂	0.9563
376.3	26.58	0.0499	B₁	0.9563
368.8	27.12	3.217	B₂	0.9563
366.7	27.27	0.4597	A₁	0.9563
355.9	28.1	0.0324	B₁	0.9563
350.5	28.53	0.0033	B₁	0.9563
345.6	28.94	0	A₂	0.9563
336	29.76	0.4737	B₂	0.9563
316.1	31.63	0.0009	A₁	0.9563
310.3	32.23	0.0005	B₁	0.9563
293.3	34.09	0	A₂	0.9563
279	35.84	0	A₂	0.9563
262.7	38.06	0.6321	B₂	0.9563
261.5	38.25	5.472	A₁	0.9563
252	39.68	13.05	B₁	0.9563
248.9	40.18	3.121	A₁	0.9563
244.4	40.92	6.351	B₂	0.9563
225.7	44.31	1.835	B₁	0.9563
223.7	44.7	0	A₂	0.9563
217.4	46	2.266	B₁	0.9563
211.6	47.26	0	A₂	0.9563
175.3	57.04	1.669	B₁	0.9563
137.1	72.92	0	A₂	0.9563
128.7	77.73	0.0891	B₁	0.9563
123.5	80.95	0	A₂	0.9563
118	84.73	0.7618	B₁	0.9563
81.02	123.4	2.159	B₁	0.9563
73.43	136.2	0	A₂	0.9563
54.49	183.5	11.8	B₁	0.9563
38.31	261	0	A₂	0.9563
37.45	267.1	0.0049	B₁	0.9563

Vibrations

Note(s):

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

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