NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3115	3.211	27.09	A₁	0.9597
3097	3.229	1.816	B₂	0.9597
3081	3.245	0.0084	A₁	0.9597
3081	3.245	128.9	B₂	0.9597
3080	3.246	34.37	A₁	0.9597
3080	3.247	14.16	A₁	0.9597
3080	3.247	0.2202	B₂	0.9597
3071	3.256	18.41	A₁	0.9597
3069	3.258	1.394	B₂	0.9597
3066	3.261	0.7357	A₁	0.9597
3066	3.261	1.899	B₂	0.9597
3066	3.262	2.133	B₂	0.9597
3065	3.262	14.53	A₁	0.9597
3065	3.263	0.0757	B₂	0.9597
3064	3.264	13.91	A₁	0.9597
3063	3.265	0.9541	B₂	0.9597
3062	3.266	6.183	A₁	0.9597
3062	3.266	2.218	B₂	0.9597
3061	3.267	0.0128	A₁	0.9597
3061	3.267	0.1429	B₂	0.9597
1616	6.189	41.38	A₁	0.9691
1613	6.2	16.73	B₂	0.9691
1607	6.222	49.37	A₁	0.9691
1606	6.225	6.307	B₂	0.9691
1598	6.258	12.56	B₂	0.9691
1594	6.275	127	A₁	0.9691
1590	6.289	316.9	A₁	0.9691
1581	6.324	10.14	A₁	0.9691
1581	6.326	13.06	B₂	0.9691
1579	6.333	3.252	B₂	0.9691
1575	6.349	0.9271	B₂	0.9691
1570	6.371	13.61	A₁	0.9691
1565	6.392	13.81	B₂	0.9691
1552	6.443	1.708	A₁	0.9691
1537	6.508	12.91	B₂	0.9691
1531	6.534	27.4	A₁	0.9691
1528	6.543	0.1275	B₂	0.9691
1506	6.642	98.34	A₁	0.9691
1504	6.65	26.12	A₁	0.9691
1502	6.659	0.3617	B₂	0.9691
1499	6.673	7.422	A₁	0.9691
1489	6.718	12.14	A₁	0.9691
1486	6.728	0.5717	B₂	0.9691
1470	6.802	2.667	B₂	0.9691
1466	6.819	1.943	A₁	0.9691
1463	6.834	0.0054	B₂	0.9691
1460	6.85	27.4	A₁	0.9691
1453	6.881	0.0392	B₂	0.9691
1447	6.913	1.171	B₂	0.9691
1445	6.922	5.93	A₁	0.9691
1438	6.956	0.976	B₂	0.9691
1435	6.97	12.51	B₂	0.9691
1428	7.003	1.73	A₁	0.9691
1419	7.046	17.29	A₁	0.9691
1417	7.057	34.05	A₁	0.9691
1415	7.067	0.0054	B₂	0.9691
1413	7.078	2.612	A₁	0.9691
1412	7.083	0.7297	B₂	0.9691
1400	7.142	2.167	B₂	0.9691
1398	7.155	1.572	A₁	0.9691
1394	7.173	4.495	B₂	0.9691
1392	7.184	20.57	A₁	0.9691
1387	7.209	0.1585	B₂	0.9691
1384	7.223	6.368	A₁	0.9691
1379	7.25	0.2997	B₂	0.9691
1379	7.252	8.779	A₁	0.9691
1373	7.283	3.144	A₁	0.9691
1369	7.306	2.259	B₂	0.9691
1364	7.332	0.7735	A₁	0.9691
1353	7.39	44	A₁	0.9691
1347	7.422	1.773	B₂	0.9691
1347	7.426	20.75	B₂	0.9691
1343	7.447	41.15	B₂	0.9691
1337	7.482	11.58	A₁	0.9691
1321	7.567	122.9	A₁	0.9691
1319	7.583	22.33	B₂	0.9691
1314	7.613	6.358	A₁	0.9691
1306	7.657	0.3949	B₂	0.9691
1300	7.695	28.13	A₁	0.9691
1292	7.74	0.0148	A₁	0.9691
1291	7.744	0.8713	B₂	0.9691
1276	7.839	0.9684	A₁	0.9691
1266	7.9	282	A₁	0.9691
1258	7.952	33.75	B₂	0.9691
1245	8.033	6.551	A₁	0.9691
1229	8.14	0.722	B₂	0.9691
1227	8.15	4.189	A₁	0.9691
1223	8.179	21.71	A₁	0.9691
1218	8.211	0.0648	B₂	0.9691
1202	8.316	21.24	B₂	0.9691
1201	8.324	116	A₁	0.9691
1195	8.371	34.35	A₁	0.9691
1189	8.413	1.387	B₂	0.9691
1185	8.439	22.7	B₂	0.9691
1179	8.479	19.58	A₁	0.9691
1178	8.491	13.72	B₂	0.9691
1167	8.567	0.183	A₁	0.9691
1166	8.575	55.36	B₂	0.9691
1164	8.591	1.024	A₁	0.9691
1149	8.706	0.7822	B₂	0.9691
1144	8.74	0.9424	A₁	0.9691
1138	8.791	0.0144	B₂	0.9691
1122	8.911	1.553	A₁	0.9691
1117	8.953	5.267	A₁	0.9691
1097	9.113	0.3667	B₂	0.9691
1083	9.235	0.2412	B₂	0.9794
1082	9.246	0.9384	A₁	0.9794
1056	9.466	8.453	A₁	0.9794
1054	9.49	1.165	B₂	0.9794
1052	9.51	11.12	B₂	0.9794
994.2	10.06	2.618	A₁	0.9794
983.1	10.17	0.4679	B₂	0.9794
970.3	10.31	0	A₂	0.9794
970.2	10.31	0.1576	B₁	0.9794
967.9	10.33	0	A₂	0.9794
967.8	10.33	0.0976	A₁	0.9794
959.4	10.42	1.466	B₁	0.9794
956.6	10.45	0	A₂	0.9794
955.8	10.46	0.4731	B₁	0.9794
942.7	10.61	0	A₂	0.9794
935.9	10.69	0.2138	B₂	0.9794
925.2	10.81	0.2088	A₁	0.9794
911.4	10.97	111	B₁	0.9794
906.7	11.03	0	A₂	0.9794
906.4	11.03	5.431	B₂	0.9794
897.4	11.14	0.7207	A₁	0.9794
895.8	11.16	58.29	B₁	0.9794
892	11.21	0	A₂	0.9794
890.4	11.23	5.681	B₂	0.9794
874.5	11.44	0.0858	B₁	0.9794
864.5	11.57	0	A₂	0.9794
859.1	11.64	0.1083	A₁	0.9794
840.7	11.89	31.84	B₁	0.9794
838.3	11.93	0	A₂	0.9794
827.7	12.08	0.0763	B₂	0.9794
808.6	12.37	0	A₂	0.9794
807.8	12.38	40.01	B₁	0.9794
806.8	12.4	0.4733	A₁	0.9794
798.8	12.52	0.003	B₁	0.9794
790.6	12.65	14.27	B₂	0.9794
790.3	12.65	0	A₂	0.9794
787.1	12.7	7.442	B₁	0.9794
779.2	12.83	0.7155	B₂	0.9794
765.7	13.06	1.075	A₁	0.9794
763.3	13.1	0.0657	B₂	0.9794
754.8	13.25	0	A₂	0.9794
754.4	13.26	1.487	B₁	0.9794
747.7	13.37	0.1223	B₂	0.9794
746.9	13.39	0.0016	A₁	0.9794
739.1	13.53	0	A₂	0.9794
732.7	13.65	0.04	A₁	0.9794
731	13.68	0	A₂	0.9794
724.3	13.81	2.555	B₁	0.9794
721.4	13.86	0	A₂	0.9794
717.1	13.95	1.167	B₁	0.9794
716.9	13.95	3.141	B₂	0.9794
702.5	14.24	0.8629	B₁	0.9794
688.4	14.53	0	A₂	0.9794
676	14.79	0.0065	B₂	0.9794
668.1	14.97	0.2448	A₁	0.9794
663.3	15.08	2.538	B₁	0.9794
658.8	15.18	0	A₂	0.9794
653.1	15.31	0.0019	A₁	0.9794
640.2	15.62	0.0439	B₂	0.9794
635.6	15.73	0.2443	A₁	0.9794
628.8	15.9	2.828	B₁	0.9794
625.3	15.99	0.0086	B₂	0.9794
621.1	16.1	0	A₂	0.9794
619.3	16.15	0.0488	B₂	0.9794
605.5	16.51	0	A₂	0.9794
600.7	16.65	0.7551	B₁	0.9794
600.2	16.66	0	A₂	0.9794
597.5	16.74	0.0011	A₁	0.9794
593.8	16.84	5.191	B₁	0.9794
593.4	16.85	0	A₂	0.9794
587.2	17.03	4.271	B₁	0.9794
580.5	17.23	0.7737	A₁	0.9794
575.2	17.39	4.574	B₂	0.9794
573.2	17.44	0	A₂	0.9794
567.7	17.62	5.136	B₁	0.9794
567.5	17.62	0	A₂	0.9794
557.8	17.93	3.266	B₁	0.9794
557.6	17.93	0.1319	A₁	0.9794
547	18.28	0	A₂	0.9794
545	18.35	0.1856	B₂	0.9794
544.3	18.37	0.0375	A₁	0.9794
541	18.48	0.0168	B₂	0.9794
533.4	18.75	1.147	B₁	0.9794
524.2	19.08	0.0759	A₁	0.9794
523.5	19.1	0.017	B₁	0.9794
509.8	19.62	0.4015	B₂	0.9794
507.9	19.69	0	A₂	0.9794
503.5	19.86	0.0177	B₂	0.9794
491.3	20.35	0.1244	A₁	0.9794
475	21.05	4.495	B₂	0.9794
470.1	21.27	0.0026	B₁	0.9794
462.4	21.63	2.249	B₂	0.9794
452.6	22.09	0	A₂	0.9794
439.3	22.76	0.0054	A₁	0.9794
432.5	23.12	0.0098	A₁	0.9794
420.3	23.79	0	A₂	0.9794
406.6	24.59	0	A₂	0.9794
402.8	24.83	0.0021	B₁	0.9794
393.7	25.4	0.0866	B₂	0.9794
393.1	25.44	0.1755	B₁	0.9794
392.8	25.46	0	A₂	0.9794
384.6	26	0.3336	A₁	0.9794
371.9	26.89	0	A₂	0.9794
368	27.18	0	A₂	0.9794
360.4	27.75	0	B₁	0.9794
355.7	28.11	0.3493	B₂	0.9794
337.3	29.65	0	A₂	0.9794
331.3	30.18	2.721	B₁	0.9794
325.9	30.68	0.9	A₁	0.9794
321.9	31.06	3.941	B₂	0.9794
317	31.54	0.049	B₁	0.9794
305.3	32.76	0.0442	A₁	0.9794
305.2	32.76	0.4878	B₁	0.9794
298.5	33.51	0	A₂	0.9794
286.7	34.88	9.903	B₂	0.9794
257.4	38.85	1.247	B₁	0.9794
246.4	40.58	0	A₂	0.9794
241.2	41.45	2.558	B₁	0.9794
239	41.84	0.1532	B₂	0.9794
237.6	42.08	0	A₂	0.9794
217.3	46.02	0.2122	A₁	0.9794
202.3	49.44	0	A₂	0.9794
182.1	54.91	1.439	B₁	0.9794
181.3	55.16	1.532	A₁	0.9794
171.8	58.2	0	A₂	0.9794
168.3	59.43	0.0405	B₁	0.9794
139.7	71.56	0.4093	B₁	0.9794
119.8	83.5	0.0271	B₁	0.9794
114.7	87.16	0	A₂	0.9794
95.12	105.1	0	A₂	0.9794
70.72	141.4	0.7308	B₁	0.9794
62.4	160.3	0	A₂	0.9794
56.34	177.5	2.84	B₁	0.9794
32.64	306.4	0	A₂	0.9794
25.59	390.8	0.4219	B₁	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