NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3115	3.21	1.758	A₁	0.9595
3115	3.21	1.958	B₂	0.9595
3084	3.242	43.67	A₁	0.9595
3084	3.243	76.3	B₂	0.9595
3084	3.243	10.33	A₁	0.9595
3083	3.243	14.01	B₂	0.9595
3080	3.247	7.424	A₁	0.9595
3080	3.247	1.786	B₂	0.9595
3067	3.26	1.502	A₁	0.9595
3067	3.26	0.1486	B₂	0.9595
3066	3.261	2.555	A₁	0.9595
3066	3.261	11.57	B₂	0.9595
3065	3.263	1.436	A₁	0.9595
3065	3.263	7.378	B₂	0.9595
3063	3.264	5.989	A₁	0.9595
3063	3.265	4.629	B₂	0.9595
3062	3.266	3.794	A₁	0.9595
1597	6.263	20.47	A₁	0.9523
1591	6.285	81.26	B₂	0.9523
1586	6.305	16.92	A₁	0.9523
1579	6.334	47.77	B₂	0.9523
1578	6.338	259.4	A₁	0.9523
1575	6.351	59.31	A₁	0.9523
1573	6.357	51.41	B₂	0.9523
1567	6.38	24.26	A₁	0.9523
1560	6.409	93.17	B₂	0.9523
1551	6.446	96.3	A₁	0.9523
1547	6.466	15.19	B₂	0.9523
1544	6.478	20.49	A₁	0.9523
1530	6.535	48.15	B₂	0.9523
1524	6.56	10.27	B₂	0.9523
1508	6.631	24.95	A₁	0.9523
1500	6.669	26.38	B₂	0.9523
1488	6.722	39.12	B₂	0.9523
1477	6.77	1.045	A₁	0.9523
1471	6.796	3.221	A₁	0.9523
1466	6.823	7.218	B₂	0.9523
1456	6.866	2.906	A₁	0.9523
1452	6.886	5.644	A₁	0.9523
1443	6.93	7.36	A₁	0.9523
1442	6.936	0.0517	B₂	0.9523
1439	6.948	7.833	B₂	0.9523
1438	6.955	0	B₂	0.9523
1435	6.971	6.215	A₁	0.9523
1416	7.061	2.428	A₁	0.9523
1414	7.072	0.1129	B₂	0.9523
1409	7.097	1.09	B₂	0.9523
1399	7.147	0.0002	B₂	0.9523
1398	7.152	3.946	A₁	0.9523
1388	7.203	4.696	A₁	0.9523
1387	7.21	17.15	A₁	0.9523
1382	7.235	1.406	B₂	0.9523
1379	7.25	0.0223	B₂	0.9523
1377	7.261	0.403	B₂	0.9523
1376	7.267	0.3558	A₁	0.9523
1370	7.299	2.29	B₂	0.9523
1365	7.326	13.01	B₂	0.9523
1362	7.342	13.01	A₁	0.9523
1353	7.392	10.23	A₁	0.9523
1351	7.402	9.152	B₂	0.9523
1340	7.465	16.59	A₁	0.9523
1339	7.467	76.06	B₂	0.9523
1327	7.538	192.5	A₁	0.9523
1312	7.62	0.0255	A₁	0.9523
1309	7.638	230.7	B₂	0.9523
1304	7.666	2.151	B₂	0.9523
1300	7.69	1.158	A₁	0.9523
1283	7.797	59.79	A₁	0.9523
1279	7.816	13.87	B₂	0.9523
1263	7.915	8.88	B₂	0.9523
1263	7.921	83.84	A₁	0.9523
1260	7.937	1.572	A₁	0.9523
1249	8.004	1.456	B₂	0.9523
1241	8.056	14.02	B₂	0.9523
1231	8.122	5.091	A₁	0.9523
1215	8.228	1.523	A₁	0.9523
1208	8.278	6.547	B₂	0.9523
1204	8.305	0.0027	B₂	0.9523
1188	8.417	24.21	B₂	0.9523
1188	8.417	1.341	A₁	0.9523
1182	8.462	8.408	A₁	0.9523
1180	8.473	96.89	A₁	0.9523
1163	8.602	40.79	B₂	0.9523
1161	8.61	43.43	B₂	0.9523
1157	8.645	33.95	A₁	0.9523
1146	8.725	0.3462	A₁	0.9523
1145	8.731	0.0211	B₂	0.9523
1113	8.987	4.45	A₁	0.9523
1102	9.073	0.3768	B₂	0.9523
1091	9.169	34.86	A₁	0.9523
1083	9.23	0.0186	B₂	0.9523
1080	9.263	0.2417	B₂	0.9523
1020	9.8	3.407	B₂	0.9563
1019	9.813	2.466	A₁	0.9563
991.8	10.08	4.181	A₁	0.9563
988.2	10.12	0.0001	B₁	0.9563
986.8	10.13	0	A₂	0.9563
985.1	10.15	0.0004	B₁	0.9563
982.5	10.18	0	A₂	0.9563
982.3	10.18	10.94	B₂	0.9563
980.8	10.2	0.5237	B₁	0.9563
980.1	10.2	0	A₂	0.9563
979.5	10.21	0.0178	A₁	0.9563
971.5	10.29	0.8505	B₂	0.9563
963	10.38	4.326	A₁	0.9563
918.8	10.88	138.6	B₁	0.9563
911.6	10.97	0	A₂	0.9563
909.1	11	58.1	B₁	0.9563
900.6	11.1	0	A₂	0.9563
897.8	11.14	0.0043	B₁	0.9563
885.2	11.3	1.334	A₁	0.9563
854.9	11.7	0.7525	B₂	0.9563
837.9	11.93	0.2087	B₂	0.9563
835.7	11.97	1.002	A₁	0.9563
833.1	12	4.883	B₂	0.9563
831.9	12.02	30.54	B₁	0.9563
829.7	12.05	0	A₂	0.9563
821.6	12.17	1.279	A₁	0.9563
819.8	12.2	0	A₂	0.9563
811.4	12.32	4.875	B₁	0.9563
809.4	12.35	0.6411	B₂	0.9563
803.4	12.45	4.373	A₁	0.9563
798.7	12.52	1.56	B₁	0.9563
796.7	12.55	0	A₂	0.9563
790.4	12.65	46.1	B₁	0.9563
776.2	12.88	0.5026	B₁	0.9563
775.9	12.89	0	A₂	0.9563
769.5	13	0.1345	B₁	0.9563
768.4	13.01	0	A₂	0.9563
755.1	13.24	0	A₂	0.9563
752.2	13.29	0.0763	B₂	0.9563
748.1	13.37	0.1603	B₂	0.9563
746.4	13.4	1.549	A₁	0.9563
729.9	13.7	0.0953	B₁	0.9563
720.4	13.88	22.1	B₁	0.9563
711.5	14.06	4.226	A₁	0.9563
701.8	14.25	0	A₂	0.9563
700.2	14.28	0.0835	B₁	0.9563
694.1	14.41	0.0674	B₁	0.9563
691.9	14.45	0	A₂	0.9563
653.3	15.31	0.0089	B₂	0.9563
652.8	15.32	0.5063	A₁	0.9563
648.7	15.41	2.4	B₂	0.9563
641.5	15.59	4.642	A₁	0.9563
623.8	16.03	0.1652	A₁	0.9563
623.3	16.04	0.1431	B₂	0.9563
622.1	16.07	0	A₂	0.9563
615.9	16.24	1.201	B₁	0.9563
615.1	16.26	0.0005	B₁	0.9563
611.4	16.36	18	A₁	0.9563
609.8	16.4	0	A₂	0.9563
607.7	16.46	0.0334	B₁	0.9563
595.5	16.79	1.7	B₂	0.9563
590.7	16.93	6.536	A₁	0.9563
583.4	17.14	0	A₂	0.9563
572.9	17.45	0	A₂	0.9563
563.6	17.74	1.12	B₁	0.9563
560.9	17.83	0	A₂	0.9563
559.9	17.86	21.7	B₁	0.9563
559.2	17.88	0.0185	A₁	0.9563
558.3	17.91	0.6916	B₂	0.9563
534.6	18.71	1.102	B₂	0.9563
532.9	18.76	0.0289	B₂	0.9563
531.1	18.83	0.2889	B₁	0.9563
525.1	19.04	0	A₂	0.9563
507.6	19.7	4.649	B₂	0.9563
495.9	20.16	7.066	A₁	0.9563
492.8	20.29	0.6666	B₂	0.9563
477.8	20.93	0.1809	A₁	0.9563
467.1	21.41	0.0217	B₂	0.9563
462.6	21.62	0.225	A₁	0.9563
461	21.69	0.3334	B₁	0.9563
444.8	22.48	0	A₂	0.9563
438.3	22.81	0.2349	B₁	0.9563
392.4	25.48	0	A₂	0.9563
390.2	25.63	0.3903	B₁	0.9563
384.7	25.99	0.1679	A₁	0.9563
380.9	26.25	0	A₂	0.9563
373.7	26.76	0.7125	B₁	0.9563
371.5	26.92	0.441	B₂	0.9563
367.7	27.2	0.5543	B₁	0.9563
367.6	27.21	3.001	A₁	0.9563
354	28.25	0	A₂	0.9563
343.6	29.1	0.0025	B₁	0.9563
343.6	29.11	0.6613	B₂	0.9563
318.2	31.43	0.179	A₁	0.9563
310.1	32.25	0	A₂	0.9563
284.6	35.14	0.0003	B₁	0.9563
280	35.71	0	A₂	0.9563
264.8	37.77	3.055	B₂	0.9563
262	38.16	7.596	A₁	0.9563
250.7	39.88	1.825	B₂	0.9563
248.3	40.28	1.236	A₁	0.9563
230.9	43.32	2.886	B₁	0.9563
224.8	44.48	5.519	B₁	0.9563
224.8	44.49	0	A₂	0.9563
217.3	46.01	0	A₂	0.9563
216.4	46.2	0.4165	B₁	0.9563
147.1	67.96	0	A₂	0.9563
144.4	69.26	0.1134	B₁	0.9563
124.9	80.06	0	A₂	0.9563
123.1	81.27	0.0425	B₁	0.9563
104	96.14	0.1139	B₁	0.9563
80.57	124.1	0	A₂	0.9563
48.7	205.3	4.08	B₁	0.9563
43.91	227.7	0	A₂	0.9563
42.93	233	0.1184	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G scfcyc=256 freq
# guess=check geom=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