NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3080	3.247	0	A_G	0.9597
3080	3.247	139.3	B_U	0.9597
3079	3.248	0	A_G	0.9597
3079	3.248	82.25	B_U	0.9597
3078	3.248	0	A_G	0.9597
3078	3.248	4.884	B_U	0.9597
3065	3.262	0	A_G	0.9597
3065	3.262	3.968	B_U	0.9597
3065	3.263	0	A_G	0.9597
3064	3.263	22.43	B_U	0.9597
3064	3.264	7.972	B_U	0.9597
3064	3.264	0	A_G	0.9597
3063	3.264	0	A_G	0.9597
3063	3.265	2.589	B_U	0.9597
3061	3.267	8.264	B_U	0.9597
3061	3.267	0	A_G	0.9597
3060	3.268	0	A_G	0.9597
3060	3.268	9.141	B_U	0.9597
3060	3.268	2.885	B_U	0.9597
3060	3.268	0	A_G	0.9597
1615	6.191	0	A_G	0.9691
1614	6.194	188.6	B_U	0.9691
1609	6.215	0	A_G	0.9691
1604	6.235	188.1	B_U	0.9691
1596	6.267	14.85	B_U	0.9691
1594	6.275	0	A_G	0.9691
1591	6.287	0	A_G	0.9691
1587	6.3	8.306	B_U	0.9691
1579	6.333	0	A_G	0.9691
1579	6.334	2.943	B_U	0.9691
1577	6.34	0	A_G	0.9691
1562	6.404	90.09	B_U	0.9691
1557	6.422	0	A_G	0.9691
1545	6.471	50.62	B_U	0.9691
1535	6.513	132.4	B_U	0.9691
1535	6.513	0	A_G	0.9691
1516	6.598	0	A_G	0.9691
1505	6.643	6.338	B_U	0.9691
1501	6.66	0	A_G	0.9691
1499	6.671	0	A_G	0.9691
1493	6.7	0.6023	B_U	0.9691
1491	6.707	0	A_G	0.9691
1484	6.739	2.496	B_U	0.9691
1469	6.808	0	A_G	0.9691
1469	6.808	26.04	B_U	0.9691
1457	6.862	76.28	B_U	0.9691
1455	6.872	6.408	B_U	0.9691
1454	6.876	0	A_G	0.9691
1449	6.902	15.5	B_U	0.9691
1439	6.951	0	A_G	0.9691
1432	6.981	0	A_G	0.9691
1430	6.992	0	A_G	0.9691
1425	7.019	45.68	B_U	0.9691
1421	7.038	32.4	B_U	0.9691
1418	7.052	0	A_G	0.9691
1416	7.061	0	A_G	0.9691
1412	7.081	15.56	B_U	0.9691
1409	7.097	6.794	B_U	0.9691
1402	7.132	5.968	B_U	0.9691
1399	7.147	0	A_G	0.9691
1396	7.164	6.821	B_U	0.9691
1391	7.187	0	A_G	0.9691
1389	7.198	0	A_G	0.9691
1384	7.226	0	A_G	0.9691
1381	7.242	2.541	B_U	0.9691
1376	7.267	1.087	B_U	0.9691
1374	7.277	0	A_G	0.9691
1364	7.33	0	A_G	0.9691
1362	7.342	11.13	B_U	0.9691
1361	7.348	19.22	B_U	0.9691
1354	7.386	0	A_G	0.9691
1348	7.42	34.8	B_U	0.9691
1345	7.433	0	A_G	0.9691
1330	7.521	215.2	B_U	0.9691
1325	7.545	0	A_G	0.9691
1322	7.564	18.89	B_U	0.9691
1318	7.584	0	A_G	0.9691
1307	7.65	800.5	B_U	0.9691
1304	7.666	0	A_G	0.9691
1291	7.746	0	A_G	0.9691
1281	7.809	11.01	B_U	0.9691
1272	7.862	0	A_G	0.9691
1265	7.908	56.16	B_U	0.9691
1249	8.004	79.14	B_U	0.9691
1244	8.041	0	A_G	0.9691
1239	8.074	0	A_G	0.9691
1227	8.148	34.67	B_U	0.9691
1221	8.191	0	A_G	0.9691
1220	8.198	6.174	B_U	0.9691
1206	8.294	0	A_G	0.9691
1199	8.34	30.96	B_U	0.9691
1191	8.395	155.4	B_U	0.9691
1186	8.433	0	A_G	0.9691
1178	8.492	159.4	B_U	0.9691
1177	8.5	0	A_G	0.9691
1175	8.513	0	A_G	0.9691
1168	8.564	120.4	B_U	0.9691
1162	8.607	2.753	B_U	0.9691
1161	8.613	0	A_G	0.9691
1146	8.723	3.945	B_U	0.9691
1143	8.749	0	A_G	0.9691
1141	8.767	1.935	B_U	0.9691
1134	8.819	0	A_G	0.9691
1113	8.983	29.6	B_U	0.9691
1087	9.198	0	A_G	0.9794
1083	9.234	0	A_G	0.9691
1080	9.256	11.64	B_U	0.9691
1060	9.434	11.89	B_U	0.9794
1043	9.586	0	A_G	0.9794
1031	9.696	4.141	B_U	0.9794
1026	9.749	0	A_G	0.9794
994.9	10.05	0.6862	B_U	0.9794
971.2	10.3	0	B_G	0.9794
971	10.3	0.1357	A_U	0.9794
967.6	10.34	0.0212	A_U	0.9794
967.5	10.34	0	B_G	0.9794
956.4	10.46	0	B_G	0.9794
956.3	10.46	0.08	A_U	0.9794
942.2	10.61	0	A_G	0.9794
918.4	10.89	1.255	B_U	0.9794
915.9	10.92	0	A_G	0.9794
910.1	10.99	163.3	A_U	0.9794
909.8	10.99	0	B_G	0.9794
908.6	11.01	0	A_G	0.9794
905	11.05	4.823	B_U	0.9794
899.9	11.11	0	B_G	0.9794
896.7	11.15	28.04	A_U	0.9794
884.4	11.31	1.931	A_U	0.9794
880.6	11.36	0	B_G	0.9794
860.2	11.63	0	A_G	0.9794
854.5	11.7	0	B_G	0.9794
849.2	11.78	27.78	A_U	0.9794
849	11.78	0	A_G	0.9794
846.9	11.81	4.986	B_U	0.9794
839.3	11.91	12.36	A_U	0.9794
834.9	11.98	7.732	B_U	0.9794
833.9	11.99	0	B_G	0.9794
805	12.42	0	B_G	0.9794
804.5	12.43	0	A_G	0.9794
801.7	12.47	6.494	B_U	0.9794
801.3	12.48	17.78	A_U	0.9794
789.6	12.66	2.765	A_U	0.9794
787.3	12.7	0	B_G	0.9794
764.2	13.09	12.6	B_U	0.9794
755.7	13.23	0	B_G	0.9794
755.3	13.24	1.426	A_U	0.9794
747.6	13.38	0	A_G	0.9794
740	13.51	0.0219	A_U	0.9794
738.6	13.54	0	B_G	0.9794
738.1	13.55	1.197	B_U	0.9794
725.9	13.78	5.274	B_U	0.9794
724.5	13.8	0	B_G	0.9794
722.8	13.84	0.3182	A_U	0.9794
716	13.97	0	A_G	0.9794
707.5	14.13	0	B_G	0.9794
692.6	14.44	2.129	A_U	0.9794
691.8	14.46	0	B_G	0.9794
688.8	14.52	0	A_G	0.9794
679.3	14.72	0.015	A_U	0.9794
670.5	14.91	0	A_G	0.9794
668.2	14.97	0.189	B_U	0.9794
668	14.97	6.904	A_U	0.9794
666.3	15.01	0	A_G	0.9794
659	15.18	1.482	B_U	0.9794
639.2	15.64	0	B_G	0.9794
635.1	15.74	3.576	B_U	0.9794
631.7	15.83	0	A_G	0.9794
631.2	15.84	0	B_G	0.9794
613	16.31	6.825	A_U	0.9794
610.6	16.38	0.2471	B_U	0.9794
604.5	16.54	0	A_G	0.9794
603.1	16.58	0	B_G	0.9794
600.9	16.64	0	B_G	0.9794
596.2	16.77	2.719	A_U	0.9794
590.3	16.94	0.1091	A_U	0.9794
589.1	16.98	9.26	A_U	0.9794
582.9	17.16	0	A_G	0.9794
577.6	17.31	1.882	B_U	0.9794
577.4	17.32	0	B_G	0.9794
568.9	17.58	0.3479	A_U	0.9794
565.6	17.68	1.206	B_U	0.9794
563.7	17.74	0	B_G	0.9794
552.6	18.1	0	B_G	0.9794
548.4	18.24	0.0064	A_U	0.9794
546	18.32	0	A_G	0.9794
545.6	18.33	0.7406	B_U	0.9794
537.1	18.62	0.2391	A_U	0.9794
534.4	18.71	0	A_G	0.9794
529.3	18.89	0	B_G	0.9794
526	19.01	0.7331	B_U	0.9794
518	19.3	0	A_G	0.9794
494.9	20.21	0.162	A_U	0.9794
493.8	20.25	0	A_G	0.9794
482.5	20.73	5.72	B_U	0.9794
474.1	21.09	0.5277	B_U	0.9794
472.6	21.16	0	B_G	0.9794
458.7	21.8	2.956	B_U	0.9794
455.2	21.97	0.0035	A_U	0.9794
443.1	22.57	0	A_G	0.9794
436.2	22.93	0	B_G	0.9794
417.7	23.94	3.548	B_U	0.9794
415.4	24.07	0	B_G	0.9794
412.8	24.22	0	A_G	0.9794
407.3	24.55	0	B_G	0.9794
403.1	24.81	0.7691	A_U	0.9794
403	24.81	0	B_G	0.9794
395.9	25.26	0.5105	A_U	0.9794
366.1	27.32	0	A_G	0.9794
358.4	27.9	0.8202	A_U	0.9794
352.8	28.35	0	B_G	0.9794
349.9	28.58	0.8182	B_U	0.9794
345.6	28.94	0.3306	A_U	0.9794
330.6	30.25	0	A_G	0.9794
325.9	30.68	5.202	A_U	0.9794
323.6	30.91	4.552	B_U	0.9794
320.4	31.21	0.3179	A_U	0.9794
317.3	31.51	7.224	B_U	0.9794
312	32.05	0	B_G	0.9794
307.2	32.56	0	A_G	0.9794
303.2	32.98	0	B_G	0.9794
269.3	37.13	0	B_G	0.9794
254.5	39.29	0.0249	A_U	0.9794
238.3	41.96	0	B_G	0.9794
236.9	42.22	0.0429	A_U	0.9794
231.5	43.2	0	A_G	0.9794
214.7	46.58	0	A_G	0.9794
190.5	52.5	0.018	A_U	0.9794
190.3	52.54	0	B_G	0.9794
175.7	56.91	0	B_G	0.9794
171	58.49	2.494	A_U	0.9794
167.3	59.77	6.909	B_U	0.9794
160.7	62.22	0	B_G	0.9794
123.8	80.8	0	A_U	0.9794
109.7	91.15	0.5728	A_U	0.9794
99.6	100.4	0	B_G	0.9794
72.38	138.2	0	B_G	0.9794
65.02	153.8	3.316	A_U	0.9794
62.78	159.3	0	B_G	0.9794
33.06	302.5	0.0803	A_U	0.9794
25.84	387	0.5586	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