NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3090	3.237	0	A_G	0.9597
3090	3.237	29.87	B_U	0.9597
3088	3.238	0	A_G	0.9597
3088	3.238	10.25	B_U	0.9597
3088	3.239	0	A_G	0.9597
3088	3.239	18.39	B_U	0.9597
3076	3.251	0	A_G	0.9597
3076	3.251	0.3511	B_U	0.9597
3075	3.252	0	A_G	0.9597
3075	3.252	1.278	B_U	0.9597
3074	3.253	0.164	B_U	0.9597
3074	3.253	0	A_G	0.9597
3071	3.256	0	A_G	0.9597
3071	3.256	4.873	B_U	0.9597
3070	3.258	4.444	B_U	0.9597
3070	3.258	0	A_G	0.9597
3069	3.258	1.238	B_U	0.9597
3069	3.258	0	A_G	0.9597
3067	3.26	0.6157	B_U	0.9597
3067	3.26	0	A_G	0.9597
1611	6.207	0	A_G	0.9691
1608	6.218	145.9	B_U	0.9691
1606	6.226	0	A_G	0.9691
1604	6.236	634.9	B_U	0.9691
1601	6.244	0	A_G	0.9691
1594	6.275	309.1	B_U	0.9691
1588	6.297	168.1	B_U	0.9691
1584	6.313	0	A_G	0.9691
1580	6.328	0	A_G	0.9691
1575	6.35	36.29	B_U	0.9691
1572	6.36	0	A_G	0.9691
1568	6.378	62.21	B_U	0.9691
1554	6.433	0	A_G	0.9691
1543	6.482	142.1	B_U	0.9691
1534	6.517	104.8	B_U	0.9691
1533	6.523	0	A_G	0.9691
1517	6.594	0	A_G	0.9691
1513	6.608	109.4	B_U	0.9691
1503	6.655	0	A_G	0.9691
1499	6.673	0	A_G	0.9691
1494	6.692	132.6	B_U	0.9691
1488	6.72	0	A_G	0.9691
1483	6.744	19.11	B_U	0.9691
1472	6.794	141	B_U	0.9691
1468	6.814	0	A_G	0.9691
1459	6.852	0	A_G	0.9691
1456	6.867	112.2	B_U	0.9691
1455	6.873	6.86	B_U	0.9691
1449	6.899	77.58	B_U	0.9691
1442	6.933	0	A_G	0.9691
1432	6.982	0	A_G	0.9691
1432	6.986	40.95	B_U	0.9691
1431	6.987	0	A_G	0.9691
1423	7.028	39.75	B_U	0.9691
1420	7.043	0	A_G	0.9691
1416	7.064	0	A_G	0.9691
1415	7.066	5.681	B_U	0.9691
1410	7.092	11.32	B_U	0.9691
1404	7.124	15.47	B_U	0.9691
1404	7.125	0	A_G	0.9691
1395	7.167	0	A_G	0.9691
1395	7.167	11.62	B_U	0.9691
1391	7.189	0	A_G	0.9691
1387	7.21	0	A_G	0.9691
1383	7.232	73.21	B_U	0.9691
1382	7.237	17.27	B_U	0.9691
1374	7.277	0	A_G	0.9691
1374	7.279	425.9	B_U	0.9691
1364	7.331	0	A_G	0.9691
1360	7.352	47.89	B_U	0.9691
1357	7.372	0	A_G	0.9691
1354	7.384	9.206	B_U	0.9691
1348	7.416	0	A_G	0.9691
1332	7.505	0	A_G	0.9691
1332	7.508	369.9	B_U	0.9691
1326	7.539	6.322	B_U	0.9691
1323	7.561	0	A_G	0.9691
1320	7.577	865.1	B_U	0.9691
1306	7.658	0	A_G	0.9691
1284	7.787	0	A_G	0.9691
1279	7.821	16.84	B_U	0.9691
1274	7.848	0	A_G	0.9691
1267	7.893	77.74	B_U	0.9691
1252	7.985	65.1	B_U	0.9691
1248	8.01	0	A_G	0.9691
1242	8.055	0	A_G	0.9691
1232	8.114	61.84	B_U	0.9691
1225	8.161	35.89	B_U	0.9691
1221	8.187	0	A_G	0.9691
1210	8.264	0	A_G	0.9691
1201	8.324	117.1	B_U	0.9691
1197	8.354	29.93	B_U	0.9691
1188	8.416	0	A_G	0.9691
1180	8.476	0	A_G	0.9691
1179	8.481	306.1	B_U	0.9691
1178	8.493	0	A_G	0.9691
1172	8.529	89.81	B_U	0.9691
1164	8.59	37.64	B_U	0.9691
1163	8.601	0	A_G	0.9691
1152	8.684	20.42	B_U	0.9691
1146	8.724	0	A_G	0.9691
1143	8.747	1.601	B_U	0.9691
1137	8.794	0	A_G	0.9691
1116	8.964	82.32	B_U	0.9691
1084	9.229	0	A_G	0.9691
1082	9.239	13.21	B_U	0.9691
1077	9.281	0	A_G	0.9691
1062	9.417	16.31	B_U	0.9794
1043	9.585	0	A_G	0.9794
1031	9.697	2.263	B_U	0.9794
1028	9.728	0	A_G	0.9794
995.7	10.04	29.47	B_U	0.9794
987.7	10.12	0	B_G	0.9794
987.5	10.13	0.2314	A_U	0.9794
978.5	10.22	0.0129	A_U	0.9794
978.4	10.22	0	B_G	0.9794
973.4	10.27	0	B_G	0.9794
973.1	10.28	0.0352	A_U	0.9794
942	10.62	0	B_G	0.9794
941.9	10.62	0	A_G	0.9794
941.8	10.62	101.8	A_U	0.9794
918.4	10.89	1.814	B_U	0.9794
916	10.92	0	A_G	0.9794
915.7	10.92	0	B_G	0.9794
912.2	10.96	67.37	A_U	0.9794
910.3	10.99	0	A_G	0.9794
907.3	11.02	4.845	A_U	0.9794
907.3	11.02	28.59	B_U	0.9794
902.8	11.08	0	B_G	0.9794
875.4	11.42	0	B_G	0.9794
872.1	11.47	17.72	A_U	0.9794
859.8	11.63	0	A_G	0.9794
853.3	11.72	34.84	A_U	0.9794
850.9	11.75	0	B_G	0.9794
847.3	11.8	0	A_G	0.9794
845.8	11.82	0.7564	B_U	0.9794
835.3	11.97	7.521	B_U	0.9794
812	12.31	0	B_G	0.9794
810	12.35	23.13	A_U	0.9794
805	12.42	0	A_G	0.9794
801.5	12.48	3.033	B_U	0.9794
796.6	12.55	3.027	A_U	0.9794
795.4	12.57	0	B_G	0.9794
764.6	13.08	15.12	B_U	0.9794
749.3	13.35	0.5458	A_U	0.9794
749.3	13.35	0	B_G	0.9794
746	13.41	0	A_G	0.9794
744	13.44	0.1427	A_U	0.9794
743.9	13.44	0	B_G	0.9794
737.2	13.57	1.217	B_U	0.9794
724.7	13.8	3.817	B_U	0.9794
719.8	13.89	0	B_G	0.9794
718.6	13.92	0.5907	A_U	0.9794
715.7	13.97	0	A_G	0.9794
706.6	14.15	0	B_G	0.9794
690.5	14.48	2.741	A_U	0.9794
688.8	14.52	0	B_G	0.9794
688.1	14.53	0	A_G	0.9794
675.9	14.79	0.2187	A_U	0.9794
669.7	14.93	0	A_G	0.9794
668.3	14.96	1.75	B_U	0.9794
666.9	14.99	8.344	A_U	0.9794
666.5	15	0	A_G	0.9794
658.6	15.18	0.0031	B_U	0.9794
637.2	15.69	0	B_G	0.9794
635.5	15.74	3.603	B_U	0.9794
631	15.85	0	A_G	0.9794
631	15.85	0	B_G	0.9794
612.7	16.32	7.755	A_U	0.9794
610.2	16.39	0.235	B_U	0.9794
604.8	16.53	0	B_G	0.9794
603.9	16.56	0	A_G	0.9794
600.6	16.65	0	B_G	0.9794
596.3	16.77	3.703	A_U	0.9794
590.4	16.94	0.4763	A_U	0.9794
587.1	17.03	10.44	A_U	0.9794
581.9	17.18	0	A_G	0.9794
577.1	17.33	5.298	B_U	0.9794
574.2	17.41	0	B_G	0.9794
567.1	17.63	0.0764	A_U	0.9794
565.2	17.69	2.495	B_U	0.9794
563.1	17.76	0	B_G	0.9794
550.7	18.16	0	B_G	0.9794
546.8	18.29	0.0157	A_U	0.9794
545.3	18.34	2.12	B_U	0.9794
544.9	18.35	0	A_G	0.9794
540.3	18.51	0.2345	A_U	0.9794
533.7	18.74	0	A_G	0.9794
528	18.94	0	B_G	0.9794
525.2	19.04	0.2017	B_U	0.9794
517.4	19.33	0	A_G	0.9794
492.7	20.29	0	A_G	0.9794
492.4	20.31	0.239	A_U	0.9794
483	20.71	0.627	B_U	0.9794
474.2	21.09	2.666	B_U	0.9794
468.7	21.33	0	B_G	0.9794
458	21.83	26.04	B_U	0.9794
458	21.83	0	B_G	0.9794
451	22.17	0.0037	A_U	0.9794
442.5	22.6	0	A_G	0.9794
418.9	23.87	0	B_G	0.9794
417.2	23.97	0.3136	B_U	0.9794
412.6	24.24	0	A_G	0.9794
411.4	24.31	0	B_G	0.9794
409.8	24.4	0.3174	A_U	0.9794
397.7	25.14	0	B_G	0.9794
395.9	25.26	1.019	A_U	0.9794
366.4	27.29	0	A_G	0.9794
357	28.01	0.9084	A_U	0.9794
353.4	28.3	0	B_G	0.9794
349.9	28.58	0.7112	B_U	0.9794
342.8	29.17	1.504	A_U	0.9794
330.4	30.26	0	A_G	0.9794
325.5	30.73	6.462	A_U	0.9794
322.7	30.98	4.559	B_U	0.9794
317.2	31.52	8.533	B_U	0.9794
317.2	31.52	0.0118	A_U	0.9794
312.4	32.01	0	B_G	0.9794
306.6	32.61	0	A_G	0.9794
300.2	33.31	0	B_G	0.9794
268.1	37.29	0	B_G	0.9794
253.4	39.46	0.0249	A_U	0.9794
237.1	42.17	0.1558	A_U	0.9794
236.6	42.26	0	B_G	0.9794
231.4	43.21	0	A_G	0.9794
214.9	46.52	0	A_G	0.9794
190.2	52.58	0	B_G	0.9794
189.5	52.78	0.0017	A_U	0.9794
175.5	56.98	0	B_G	0.9794
169.4	59.05	3.104	A_U	0.9794
168	59.52	2.012	B_U	0.9794
158.8	62.95	0	B_G	0.9794
123.8	80.75	0.0549	A_U	0.9794
109.6	91.27	1.242	A_U	0.9794
98.6	101.4	0	B_G	0.9794
72.85	137.3	0	B_G	0.9794
64.28	155.6	5.699	A_U	0.9794
63.04	158.6	0	B_G	0.9794
33.75	296.3	0.0611	A_U	0.9794
26.06	383.8	1.249	A_U	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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