NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3110	3.216	2.35	A₁	0.9597
3110	3.216	29.04	B₂	0.9597
3090	3.237	1.009	A₁	0.9597
3090	3.237	0.6416	B₂	0.9597
3082	3.244	46.76	A₁	0.9597
3082	3.245	78.73	A₁	0.9597
3081	3.246	50.1	B₂	0.9597
3081	3.246	1.218	A₁	0.9597
3081	3.246	0.0432	B₂	0.9597
3080	3.247	7.871	B₂	0.9597
3069	3.258	3.1	A₁	0.9597
3069	3.258	8.959	B₂	0.9597
3067	3.26	0.0813	A₁	0.9597
3066	3.261	3.281	B₂	0.9597
3066	3.262	1.554	A₁	0.9597
3066	3.262	1.072	A₁	0.9597
3066	3.262	0.7233	B₂	0.9597
3064	3.263	0.3297	B₂	0.9597
3062	3.266	3.023	A₁	0.9597
3062	3.266	7.479	B₂	0.9597
1616	6.189	0.0143	A₁	0.9691
1611	6.206	27.58	A₁	0.9691
1607	6.222	28.2	B₂	0.9691
1604	6.233	44.03	A₁	0.9691
1597	6.263	145.6	A₁	0.9691
1596	6.264	336.8	B₂	0.9691
1589	6.292	56.53	B₂	0.9691
1585	6.309	235.3	A₁	0.9691
1575	6.351	4.643	B₂	0.9691
1570	6.368	1.153	A₁	0.9691
1569	6.372	10.16	B₂	0.9691
1566	6.388	123.3	A₁	0.9691
1545	6.471	10.27	A₁	0.9691
1538	6.504	2.186	B₂	0.9691
1530	6.536	0.1797	A₁	0.9691
1521	6.576	13.72	B₂	0.9691
1506	6.639	0.0919	B₂	0.9691
1505	6.643	35.39	A₁	0.9691
1499	6.671	4.033	B₂	0.9691
1489	6.715	4.65	B₂	0.9691
1482	6.749	12.2	B₂	0.9691
1481	6.75	0.3691	A₁	0.9691
1464	6.829	0.6524	A₁	0.9691
1461	6.846	49.58	B₂	0.9691
1456	6.868	1.831	A₁	0.9691
1452	6.889	3.143	B₂	0.9691
1442	6.935	9.247	B₂	0.9691
1439	6.948	0.0232	A₁	0.9691
1437	6.959	7.553	A₁	0.9691
1424	7.023	15.47	B₂	0.9691
1423	7.026	0.1348	A₁	0.9691
1417	7.057	15.54	B₂	0.9691
1416	7.064	8.547	A₁	0.9691
1411	7.085	5.714	A₁	0.9691
1408	7.102	1.015	B₂	0.9691
1407	7.107	0.0981	A₁	0.9691
1400	7.144	1.884	B₂	0.9691
1392	7.184	5.42	A₁	0.9691
1388	7.207	0.0309	A₁	0.9691
1379	7.252	0.0182	B₂	0.9691
1373	7.285	9.051	B₂	0.9691
1373	7.286	22.63	A₁	0.9691
1368	7.309	10.97	B₂	0.9691
1361	7.347	1.025	B₂	0.9691
1356	7.373	10.87	A₁	0.9691
1351	7.403	49.79	B₂	0.9691
1338	7.474	252.5	A₁	0.9691
1333	7.499	21.25	B₂	0.9691
1328	7.533	209.4	A₁	0.9691
1327	7.535	15.97	B₂	0.9691
1316	7.6	16.65	A₁	0.9691
1309	7.638	9.962	B₂	0.9691
1300	7.694	37.96	A₁	0.9691
1280	7.813	96.69	A₁	0.9691
1275	7.846	42.97	B₂	0.9691
1271	7.87	14.49	A₁	0.9691
1265	7.907	76.84	B₂	0.9691
1248	8.015	54.67	B₂	0.9691
1248	8.015	14.39	A₁	0.9691
1231	8.125	50.62	A₁	0.9691
1227	8.149	18.94	A₁	0.9691
1224	8.172	7.909	B₂	0.9691
1216	8.225	3.212	B₂	0.9691
1213	8.241	81.41	A₁	0.9691
1209	8.269	11.75	B₂	0.9691
1193	8.381	0.9968	B₂	0.9691
1193	8.385	18.69	A₁	0.9691
1182	8.46	24.92	B₂	0.9691
1180	8.473	16.41	A₁	0.9691
1172	8.534	1.805	B₂	0.9691
1166	8.577	99.33	A₁	0.9691
1156	8.651	12.81	B₂	0.9691
1154	8.663	17.25	A₁	0.9691
1147	8.719	1.346	B₂	0.9691
1141	8.763	3.692	A₁	0.9691
1134	8.821	0.1757	B₂	0.9691
1105	9.05	0.3634	A₁	0.9691
1093	9.149	11.1	B₂	0.9691
1088	9.19	3.881	A₁	0.9794
1079	9.271	0.1134	B₂	0.9794
1072	9.327	1.793	A₁	0.9794
1038	9.638	16.36	A₁	0.9794
1025	9.756	15.49	A₁	0.9794
995.2	10.05	0.1765	B₂	0.9794
971.6	10.29	0.0983	B₁	0.9794
971	10.3	0.0001	B₁	0.9794
965.9	10.35	0	A₂	0.9794
965.2	10.36	0.1405	B₁	0.9794
959.9	10.42	0	A₂	0.9794
957.1	10.45	0	A₂	0.9794
950.4	10.52	0.0151	B₂	0.9794
946.6	10.56	0.5767	B₁	0.9794
942.3	10.61	0	A₂	0.9794
941.9	10.62	0.682	A₁	0.9794
919.6	10.87	0.1461	B₂	0.9794
909.5	10.99	0.527	A₁	0.9794
902.9	11.08	107	B₁	0.9794
897.6	11.14	0	A₂	0.9794
897.4	11.14	1.14	B₂	0.9794
877.1	11.4	47.67	B₁	0.9794
873.2	11.45	0	A₂	0.9794
872.8	11.46	4.426	A₁	0.9794
857.8	11.66	50.47	B₁	0.9794
851.4	11.75	0.3278	B₂	0.9794
843.4	11.86	13.26	B₁	0.9794
842.1	11.87	0.1608	B₂	0.9794
832.7	12.01	0	A₂	0.9794
810.4	12.34	0	A₂	0.9794
809	12.36	2.543	B₁	0.9794
804.1	12.44	22.46	B₁	0.9794
801.7	12.47	0.2298	B₂	0.9794
789.2	12.67	3.288	A₁	0.9794
788.6	12.68	0	A₂	0.9794
783.2	12.77	0	A₂	0.9794
780.3	12.82	6.111	A₁	0.9794
770.3	12.98	1.68	B₂	0.9794
765.8	13.06	0.5988	B₁	0.9794
755.5	13.24	0.9649	B₁	0.9794
746.3	13.4	0	A₂	0.9794
739	13.53	0.0065	B₁	0.9794
733.4	13.64	0.3185	A₁	0.9794
731.7	13.67	0	A₂	0.9794
719.4	13.9	0	A₂	0.9794
717.5	13.94	0.462	B₂	0.9794
704.6	14.19	4.671	A₁	0.9794
694.1	14.41	0.0497	B₂	0.9794
692.6	14.44	0.0038	B₁	0.9794
689.5	14.5	0	A₂	0.9794
689.1	14.51	0.4909	A₁	0.9794
671.8	14.88	6.377	B₁	0.9794
669.8	14.93	3.788	A₁	0.9794
663.5	15.07	1.529	B₁	0.9794
655.5	15.26	0	A₂	0.9794
652.8	15.32	0.1117	A₁	0.9794
641.6	15.58	0.0366	B₂	0.9794
628.9	15.9	0.675	B₂	0.9794
621.4	16.09	1.458	B₁	0.9794
615.5	16.25	0	A₂	0.9794
608.3	16.44	0.3294	A₁	0.9794
603.7	16.56	0.1876	B₁	0.9794
602.7	16.59	0.2644	B₂	0.9794
602.1	16.61	4.331	B₁	0.9794
598.4	16.71	0	A₂	0.9794
591.7	16.9	10.93	B₁	0.9794
582.9	17.16	0.143	A₁	0.9794
582.8	17.16	0.2254	B₁	0.9794
579.2	17.27	0.1793	B₂	0.9794
568.3	17.6	3.433	B₁	0.9794
555.4	18	0.1525	B₂	0.9794
553.6	18.07	0.2411	B₁	0.9794
552.4	18.1	0	A₂	0.9794
541.7	18.46	1.342	A₁	0.9794
537.6	18.6	0	A₂	0.9794
528.8	18.91	0.1858	B₂	0.9794
526.6	18.99	0.0082	A₁	0.9794
520.5	19.21	0.0598	A₁	0.9794
511.7	19.54	0.2853	B₂	0.9794
504.7	19.81	1.191	B₁	0.9794
504.5	19.82	0	A₂	0.9794
494.3	20.23	0.8249	B₁	0.9794
471.2	21.22	0.9885	B₂	0.9794
469.6	21.29	0	A₂	0.9794
466.8	21.42	2.917	A₁	0.9794
463.7	21.57	0	A₂	0.9794
440.5	22.7	3.03	A₁	0.9794
429.6	23.28	0.0242	B₁	0.9794
420	23.81	0.7037	B₂	0.9794
413.8	24.17	5.924	A₁	0.9794
412.7	24.23	0.0611	B₂	0.9794
403.1	24.81	0.0026	B₁	0.9794
386	25.91	0.7	B₁	0.9794
385.6	25.93	0	A₂	0.9794
381.1	26.24	1.028	A₁	0.9794
356.4	28.06	0	A₂	0.9794
345.6	28.94	2.698	B₁	0.9794
335.1	29.84	14.81	A₁	0.9794
332.9	30.04	0	A₂	0.9794
332.5	30.07	0.9364	B₂	0.9794
328.8	30.41	2.121	B₁	0.9794
320.5	31.21	1.328	A₁	0.9794
318.5	31.4	0.3204	B₂	0.9794
297.3	33.64	0.5092	B₁	0.9794
281.8	35.48	0	A₂	0.9794
278.2	35.95	0	A₂	0.9794
253.8	39.4	0.2221	B₁	0.9794
240.6	41.56	0.1605	B₂	0.9794
231.2	43.25	0	A₂	0.9794
228	43.86	0.044	B₁	0.9794
206.8	48.36	0.4605	A₁	0.9794
194.4	51.43	0	B₁	0.9794
176.4	56.7	0	A₂	0.9794
176.2	56.74	1.863	B₁	0.9794
144.7	69.12	0	A₂	0.9794
142.5	70.19	0.3114	B₂	0.9794
132.2	75.63	1.267	B₁	0.9794
109.6	91.24	0	A₂	0.9794
98.07	102	0.2	B₁	0.9794
74.87	133.6	3.414	B₁	0.9794
67.41	148.3	0	A₂	0.9794
55.78	179.3	0.2734	B₁	0.9794
24.3	411.5	0.2943	B₁	0.9794
22.49	444.6	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