NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1570	6.369	0	?C	0.9777
1570	6.369	0	?C	0.9777
1570	6.369	0	?C	0.9777
1570	6.37	0	E₂'	0.9777
1570	6.37	0	E₂'	0.9777
1569	6.372	0	E₂"	0.9777
1569	6.372	0	E₂"	0.9777
1566	6.387	1.866	E₁'	0.9777
1566	6.387	1.866	E₁'	0.9777
1564	6.395	0.7244	A₂"	0.9777
1555	6.43	0	A₁"	0.9777
1520	6.578	0	E₂'	0.9777
1520	6.578	0	E₂'	0.9777
1513	6.608	0	E₂"	0.9777
1513	6.608	0	E₂"	0.9777
1513	6.61	0	E₁"	0.9777
1513	6.61	0	E₁"	0.9777
1498	6.674	0	E₂'	0.9777
1498	6.674	0	E₂'	0.9777
1487	6.725	4.17	E₁'	0.9777
1487	6.725	4.17	E₁'	0.9777
1469	6.808	0	A₁'	0.9777
1460	6.852	8.951	A₂"	0.9777
1452	6.889	0	E₂"	0.9777
1452	6.889	0	E₂"	0.9777
1448	6.908	0	A₂'	0.9777
1447	6.909	0	A₁'	0.9777
1429	6.997	0	E₁"	0.9777
1429	6.997	0	E₁"	0.9777
1428	7.002	99.63	E₁'	0.9777
1428	7.002	99.63	E₁'	0.9777
1413	7.078	7.767	E₁'	0.9777
1413	7.078	7.768	E₁'	0.9777
1396	7.165	0	E₂"	0.9777
1396	7.165	0	E₂"	0.9777
1370	7.297	0	E₂'	0.9777
1370	7.297	0	E₂'	0.9777
1363	7.335	0	E₁"	0.9777
1363	7.335	0	E₁"	0.9777
1347	7.425	0	E₂'	0.9777
1347	7.425	0	E₂'	0.9777
1345	7.436	0	A₁"	0.9777
1336	7.487	0	A₂'	0.9777
1326	7.539	0	E₂'	0.9777
1326	7.539	0	E₂'	0.9777
1325	7.546	0	E₂"	0.9777
1325	7.546	0	E₂"	0.9777
1318	7.586	2.167	A₂"	0.9777
1316	7.6	0.9278	E₁'	0.9777
1316	7.6	0.9275	E₁'	0.9777
1314	7.61	0	E₂"	0.9777
1314	7.61	0	E₂"	0.9777
1311	7.63	0	E₁"	0.9777
1311	7.63	0	E₁"	0.9777
1294	7.729	0	E₁"	0.9777
1294	7.729	0	E₁"	0.9777
1288	7.764	1.313	E₁'	0.9777
1288	7.764	1.313	E₁'	0.9777
1255	7.968	0	E₂"	0.9777
1255	7.968	0	E₂"	0.9777
1255	7.97	0	E₂'	0.9777
1255	7.97	0	E₂'	0.9777
1253	7.984	0.6422	E₁'	0.9777
1252	7.984	0.6421	E₁'	0.9777
1237	8.084	0	A₁"	0.9777
1226	8.154	0	A₁'	0.9777
1224	8.171	0	E₁"	0.9777
1224	8.171	0	E₁"	0.9777
1213	8.242	0	A₂'	0.9777
1204	8.306	1.649	A₂"	0.9777
1184	8.442	0	E₂'	0.9777
1184	8.443	0	E₂'	0.9777
1183	8.452	0	A₁'	0.9777
1175	8.513	0.3058	E₁'	0.9777
1175	8.513	0.3058	E₁'	0.9777
1166	8.575	0	E₁"	0.9777
1166	8.575	0	E₁"	0.9777
1153	8.669	0	E₂"	0.9777
1153	8.669	0	E₂"	0.9777
1141	8.761	14.2	A₂"	0.9777
1085	9.213	1.957	E₁'	0.9777
1085	9.213	1.958	E₁'	0.9777
1072	9.328	0	E₂"	0.9777
1072	9.328	0	E₂"	0.9777
1060	9.438	0	A₁'	0.9777
1057	9.459	0	E₂'	0.9777
1057	9.459	0	E₂'	0.9777
1052	9.504	0	E₁"	0.9777
1052	9.504	0	E₁"	0.9777
943.3	10.6	0	E₂'	0.9777
943.3	10.6	0	E₂'	0.9777
934.1	10.7	0	A₂'	0.9777
918.3	10.89	0	E₂"	0.9777
918.3	10.89	0	E₂"	0.9777
903.3	11.07	0.1462	E₁'	0.9777
903.3	11.07	0.1461	E₁'	0.9777
894.1	11.18	0.5429	A₂"	0.9777
890.3	11.23	0	A₁"	0.9777
826.1	12.11	0.0298	E₁'	0.9777
826.1	12.11	0.0298	E₁'	0.9777
793.1	12.61	0	E₁"	0.9777
793.1	12.61	0	E₁"	0.9777
779.8	12.82	0	E₂"	0.9777
779.8	12.82	0	E₂"	0.9777
778.6	12.84	0	A₁"	0.9777
765.3	13.07	0	E₂'	0.9777
765.3	13.07	0	E₂'	0.9777
750.4	13.33	8.832	E₁'	0.9777
750.4	13.33	8.832	E₁'	0.9777
749.2	13.35	0	E₂'	0.9777
749.2	13.35	0	E₂'	0.9777
743.4	13.45	0	A₂'	0.9777
738.8	13.54	0	E₂'	0.9777
738.8	13.54	0	E₂'	0.9777
737.8	13.55	0	E₁"	0.9777
737.8	13.55	0	E₁"	0.9777
733.5	13.63	0	?B	0.9777
733.5	13.63	0	?B	0.9777
733.4	13.63	0	?B	0.9777
733.4	13.63	0	?B	0.9777
732.1	13.66	0	A₁"	0.9777
731	13.68	0	A₂'	0.9777
726.1	13.77	0.0002	E₁'	0.9777
726.1	13.77	0.0002	E₁'	0.9777
724.8	13.8	0	E₂"	0.9777
724.8	13.8	0	E₂"	0.9777
721.4	13.86	0	E₂'	0.9777
721.4	13.86	0	E₂'	0.9777
716.7	13.95	0	E₂"	0.9777
716.7	13.95	0	E₂"	0.9777
711.5	14.06	0	E₁"	0.9777
711.5	14.06	0	E₁"	0.9777
705.4	14.18	0	A₁'	0.9777
700	14.29	0.0058	A₂"	0.9777
699.7	14.29	0	A₁'	0.9777
699.3	14.3	0	E₂"	0.9777
699.3	14.3	0	E₂"	0.9777
687.4	14.55	0	E₂'	0.9777
687.4	14.55	0	E₂'	0.9777
673.4	14.85	0	E₁"	0.9777
673.4	14.85	0	E₁"	0.9777
664.9	15.04	11.27	E₁'	0.9777
664.9	15.04	11.27	E₁'	0.9777
664.3	15.05	0	E₂'	0.9777
664.3	15.05	0	E₂'	0.9777
638.1	15.67	6.601	E₁'	0.9777
638.1	15.67	6.6	E₁'	0.9777
632.2	15.82	0	E₂"	0.9777
632.2	15.82	0	E₂"	0.9777
627.3	15.94	0	A₂'	0.9777
611.1	16.36	0	A₁"	0.9777
571.5	17.5	12.7	E₁'	0.9777
571.5	17.5	12.7	E₁'	0.9777
563.7	17.74	0	A₁'	0.9777
562.6	17.77	11.75	A₂"	0.9777
554.4	18.04	0	E₂"	0.9777
554.4	18.04	0	E₂"	0.9777
545.1	18.35	0	?A	0.9777
545	18.35	0	?A	0.9777
545	18.35	0	?A	0.9777
532.4	18.78	0	E₂'	0.9777
532.4	18.78	0	E₂'	0.9777
532.1	18.79	16.92	E₁'	0.9777
532.1	18.79	16.92	E₁'	0.9777
528.3	18.93	0	A₁"	0.9777
514.1	19.45	0	E₁"	0.9777
514.1	19.45	0	E₁"	0.9777
513.3	19.48	0	E₂"	0.9777
513.3	19.48	0	E₂"	0.9777
506.6	19.74	0.0905	E₁'	0.9777
506.6	19.74	0.0905	E₁'	0.9777
501.6	19.94	0	E₂'	0.9777
501.6	19.94	0	E₂'	0.9777
485.5	20.6	0	A₂'	0.9777
477.2	20.96	0	E₁"	0.9777
477.2	20.96	0	E₁"	0.9777
457.7	21.85	11.13	A₂"	0.9777
447.4	22.35	0	A₁'	0.9777
424.9	23.54	0	E₂'	0.9777
424.9	23.54	0	E₂'	0.9777
415	24.1	0.1596	E₁'	0.9777
415	24.1	0.1597	E₁'	0.9777
407.5	24.54	0	E₁"	0.9777
407.5	24.54	0	E₁"	0.9777
406.2	24.62	0	E₂"	0.9777
406.2	24.62	0	E₂"	0.9777
392.5	25.47	0	A₁'	0.9777
381.5	26.21	0	E₂"	0.9777
381.5	26.21	0	E₂"	0.9777
358	27.93	0.2993	E₁'	0.9777
358	27.93	0.2993	E₁'	0.9777
335.5	29.8	0	A₁"	0.9777
324.7	30.8	0.0432	E₁'	0.9777
324.7	30.8	0.0432	E₁'	0.9777
317.4	31.5	0.192	A₂"	0.9777
303.9	32.91	0	E₂"	0.9777
303.9	32.91	0	E₂"	0.9777
299.2	33.43	0	E₂'	0.9777
299.2	33.43	0	E₂'	0.9777
252.6	39.58	0	A₁'	0.9777
244.9	40.83	0	E₁"	0.9777
244.9	40.83	0	E₁"	0.9777
219.5	45.56	0	E₂'	0.9777
219.5	45.56	0	E₂'	0.9777

Vibrations

Note(s):

# becke3lyp/6-31G* freq scfcyc=255 scf=(novaracc,conver=8)
# guess=ch ck 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