NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3330	3.003	144.9	A	0.9597
3163	3.161	3.611	A	0.9597
3096	3.23	2.108	A	0.9597
3093	3.233	1.948	A	0.9597
3093	3.233	4.927	A	0.9597
3092	3.234	8.324	A	0.9597
3092	3.234	5.949	A	0.9597
3092	3.235	0.8414	A	0.9597
3083	3.243	2.123	A	0.9597
3080	3.246	0.1724	A	0.9597
3080	3.247	0.2221	A	0.9597
3079	3.248	0.248	A	0.9597
3079	3.248	0.0766	A	0.9597
3078	3.249	0.0101	A	0.9597
3075	3.252	3.045	A	0.9597
3074	3.253	1.067	A	0.9597
3071	3.257	0.564	A	0.9597
3070	3.257	0.279	A	0.9597
2001	4.997	255.8	A	0.9097
1616	6.187	24.84	A	0.9691
1613	6.199	6.253	A	0.9691
1602	6.241	155.3	A	0.9691
1598	6.257	734.1	A	0.9691
1592	6.283	405.8	A	0.9691
1585	6.31	201.8	A	0.9691
1578	6.337	60.63	A	0.9691
1565	6.391	78.87	A	0.9691
1560	6.409	10.29	A	0.9691
1557	6.422	13.77	A	0.9691
1555	6.432	17.39	A	0.9691
1535	6.516	1.766	A	0.9691
1528	6.544	204.3	A	0.9691
1516	6.596	105.8	A	0.9691
1507	6.636	111.9	A	0.9691
1502	6.656	34.55	A	0.9691
1497	6.679	14.48	A	0.9691
1487	6.724	9.755	A	0.9691
1481	6.754	204.5	A	0.9691
1471	6.799	40.07	A	0.9691
1463	6.837	39.99	A	0.9691
1456	6.87	50.27	A	0.9691
1455	6.872	20.32	A	0.9691
1443	6.931	201.4	A	0.9691
1443	6.932	32.11	A	0.9691
1441	6.942	20.42	A	0.9691
1434	6.975	73.45	A	0.9691
1430	6.991	116.3	A	0.9691
1423	7.026	24.53	A	0.9691
1412	7.082	0.4335	A	0.9691
1405	7.117	6.867	A	0.9691
1402	7.135	5.684	A	0.9691
1399	7.147	14.02	A	0.9691
1395	7.166	88.93	A	0.9691
1392	7.186	54.9	A	0.9691
1389	7.201	88.13	A	0.9691
1383	7.233	4.116	A	0.9691
1381	7.239	75.44	A	0.9691
1377	7.261	27.51	A	0.9691
1371	7.293	12.77	A	0.9691
1359	7.358	24.48	A	0.9691
1353	7.39	363.4	A	0.9691
1352	7.397	192.9	A	0.9691
1340	7.461	160	A	0.9691
1321	7.571	204.7	A	0.9691
1318	7.589	83.32	A	0.9691
1308	7.644	45.09	A	0.9691
1306	7.659	18.61	A	0.9691
1296	7.716	46.02	A	0.9691
1282	7.797	8.93	A	0.9691
1278	7.822	3.774	A	0.9691
1276	7.84	68.82	A	0.9691
1267	7.893	124.4	A	0.9691
1265	7.904	177.5	A	0.9691
1251	7.994	28.15	A	0.9691
1247	8.017	23.9	A	0.9691
1229	8.136	45.17	A	0.9691
1226	8.155	8.926	A	0.9691
1206	8.29	49.88	A	0.9691
1202	8.319	4.208	A	0.9691
1192	8.391	64.03	A	0.9691
1187	8.427	69.06	A	0.9691
1179	8.48	1.169	A	0.9691
1176	8.506	122.1	A	0.9691
1162	8.604	30.66	A	0.9691
1159	8.624	60.33	A	0.9691
1155	8.659	42.68	A	0.9691
1134	8.815	17.02	A	0.9691
1119	8.937	5.446	A	0.9691
1105	9.047	3.069	A	0.9691
1098	9.106	5.985	A	0.9691
1083	9.23	34.31	A	0.9691
1079	9.264	364.7	A	0.9691
1047	9.549	28.54	A	0.9794
1027	9.741	47.19	A	0.9794
1003	9.972	40.16	A	0.9794
987.5	10.13	24.13	A	0.9794
987.1	10.13	1.227	A	0.9794
985.9	10.14	7.132	A	0.9794
984.5	10.16	0.1664	A	0.9794
982.8	10.18	0.4086	A	0.9794
981.4	10.19	21.79	A	0.9794
980	10.2	0.5115	A	0.9794
976.9	10.24	0.0908	A	0.9794
971.6	10.29	2.027	A	0.9794
968.6	10.32	16.69	A	0.9794
931.7	10.73	98.27	A	0.9794
930.8	10.74	12.24	A	0.9794
913.5	10.95	14.43	A	0.9794
907.7	11.02	24.67	A	0.9794
901	11.1	0.0456	A	0.9794
885.9	11.29	0.0657	A	0.9794
856.8	11.67	32.8	A	0.9794
848.3	11.79	1.006	A	0.9794
841.1	11.89	7.982	A	0.9794
834.4	11.98	2.522	A	0.9794
831.2	12.03	14.54	A	0.9794
829.6	12.05	3.884	A	0.9794
825.5	12.11	6.884	A	0.9794
819	12.21	0.7507	A	0.9794
816.4	12.25	3.46	A	0.9794
806.2	12.4	3.271	A	0.9794
802.7	12.46	11.56	A	0.9794
798.1	12.53	18.15	A	0.9794
784.7	12.74	10.17	A	0.9794
756.7	13.22	7.385	A	0.9794
745.8	13.41	1.517	A	0.9794
741.8	13.48	0.9771	A	0.9794
736.9	13.57	0.1253	A	0.9794
730.3	13.69	0.1117	A	0.9794
728.4	13.73	0.041	A	0.9794
725.9	13.78	0.1772	A	0.9794
715.5	13.98	1.141	A	0.9794
711.1	14.06	0.2258	A	0.9794
703	14.23	5.642	A	0.9794
695.5	14.38	1.246	A	0.9794
682.4	14.65	5.784	A	0.9794
667.2	14.99	2.747	A	0.9794
662.9	15.09	36.86	A	0.9794
655.4	15.26	8.236	A	0.9794
648.1	15.43	19.68	A	0.9794
645.1	15.5	8.808	A	0.9794
643.1	15.55	1.313	A	0.9794
634.5	15.76	0.7426	A	0.9794
627.7	15.93	1.919	A	0.9794
625.8	15.98	0.5539	A	0.9794
616.1	16.23	3.448	A	0.9794
611.9	16.34	0.0744	A	0.9794
606.4	16.49	0.369	A	0.9794
605.1	16.53	0.1213	A	0.9794
602.4	16.6	2.272	A	0.9794
595.6	16.79	0.1018	A	0.9794
591.6	16.9	0.0038	A	0.9794
585.4	17.08	0.5877	A	0.9794
582.7	17.16	24.36	A	0.9794
578.8	17.28	0.9045	A	0.9794
570.5	17.53	9.29	A	0.9794
568.4	17.59	9.058	A	0.9794
564.7	17.71	5.284	A	0.9794
563.8	17.74	0.041	A	0.9794
554	18.05	9.328	A	0.9794
550.1	18.18	3.956	A	0.9794
546.1	18.31	0.4196	A	0.9794
523.5	19.1	3.008	A	0.9794
522.2	19.15	0.7948	A	0.9794
509.7	19.62	0.1542	A	0.9794
496.3	20.15	1.077	A	0.9794
484.1	20.66	0.2275	A	0.9794
480.9	20.79	0.2274	A	0.9794
479.6	20.85	2.629	A	0.9794
470.5	21.25	0.2462	A	0.9794
459.1	21.78	0.1479	A	0.9794
447.4	22.35	0.1112	A	0.9794
436.2	22.93	0.0561	A	0.9794
431.3	23.19	0.6337	A	0.9794
418.9	23.87	1.112	A	0.9794
385.2	25.96	0.0447	A	0.9794
381.9	26.18	5.666	A	0.9794
379.6	26.34	0.0153	A	0.9794
377.6	26.48	0.2438	A	0.9794
373.2	26.79	0.2805	A	0.9794
369.6	27.05	0.1207	A	0.9794
369	27.1	0.4049	A	0.9794
360.6	27.73	0.1294	A	0.9794
346	28.9	2.964	A	0.9794
332.7	30.06	0.7809	A	0.9794
324.8	30.78	0.6214	A	0.9794
314.3	31.82	0.4018	A	0.9794
313.4	31.9	0.1208	A	0.9794
286.8	34.87	0.2557	A	0.9794
282.7	35.37	1.834	A	0.9794
275.9	36.25	0.0439	A	0.9794
268.8	37.2	2.516	A	0.9794
246.3	40.6	1.877	A	0.9794
239	41.84	12.65	A	0.9794
234.3	42.69	4.828	A	0.9794
227.4	43.97	0.6906	A	0.9794
224.1	44.61	2.325	A	0.9794
217.2	46.05	1.752	A	0.9794
207.1	48.29	0.3633	A	0.9794
175.1	57.11	0.522	A	0.9794
151	66.24	0.9071	A	0.9794
133.6	74.82	0.084	A	0.9794
131.8	75.89	0.3894	A	0.9794
126.8	78.87	0.0559	A	0.9794
101	98.98	0.0224	A	0.9794
76.52	130.7	0.4504	A	0.9794
58.61	170.6	5.45	A	0.9794
48.31	207	1.481	A	0.9794
34.61	288.9	0.0622	A	0.9794
24	416.7	0.0091	A	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