NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3159	3.166	2.631	A	0.9597
3155	3.17	3.755	A	0.9597
3142	3.183	16.81	A	0.9597
3138	3.186	12	A	0.9597
3131	3.194	1.242	A	0.9597
3131	3.194	20.27	A	0.9597
3127	3.198	10.51	A	0.9597
3118	3.207	1.407	A	0.9597
3117	3.208	2.875	A	0.9597
3113	3.212	4.282	A	0.9597
3111	3.215	3.223	A	0.9597
3109	3.217	6.175	A	0.9597
3108	3.218	0.2909	A	0.9597
3107	3.218	1.505	A	0.9597
3105	3.22	5.242	A	0.9597
3103	3.223	15.73	A	0.9597
3097	3.229	1.098	A	0.9597
3097	3.229	2.492	A	0.9597
3093	3.233	2	A	0.9597
3092	3.234	1.3	A	0.9597
3089	3.237	2.031	A	0.9597
3086	3.241	0.071	A	0.9597
3086	3.241	0.131	A	0.9597
3083	3.243	0.0517	A	0.9597
1611	6.206	5.468	A	0.9691
1608	6.218	46.61	A	0.9691
1607	6.224	36.67	A	0.9691
1605	6.231	1.519	A	0.9691
1599	6.255	1288	A	0.9691
1585	6.309	83.15	A	0.9691
1583	6.318	397.2	A	0.9691
1575	6.348	133	A	0.9691
1568	6.378	439	A	0.9691
1562	6.402	21.04	A	0.9691
1560	6.41	250.8	A	0.9691
1553	6.439	279.2	A	0.9691
1537	6.507	40.66	A	0.9691
1533	6.523	5.157	A	0.9691
1529	6.542	11.71	A	0.9691
1523	6.566	19.97	A	0.9691
1513	6.611	22.54	A	0.9691
1502	6.656	7.423	A	0.9691
1498	6.675	6.736	A	0.9691
1490	6.713	17.15	A	0.9691
1483	6.745	35.37	A	0.9691
1479	6.763	39.54	A	0.9691
1472	6.793	132.2	A	0.9691
1466	6.819	107.3	A	0.9691
1462	6.838	44.5	A	0.9691
1460	6.851	106.9	A	0.9691
1444	6.923	26.66	A	0.9691
1444	6.925	11.36	A	0.9691
1440	6.943	9.921	A	0.9691
1433	6.978	64.51	A	0.9691
1415	7.065	59.01	A	0.9691
1409	7.096	4.312	A	0.9691
1400	7.142	5.805	A	0.9691
1393	7.178	18.02	A	0.9691
1391	7.192	126.8	A	0.9691
1381	7.241	24.9	A	0.9691
1377	7.26	76.99	A	0.9691
1368	7.312	76.9	A	0.9691
1364	7.332	231.6	A	0.9691
1363	7.336	182.2	A	0.9691
1350	7.408	142.8	A	0.9691
1348	7.418	401.5	A	0.9691
1344	7.438	25.34	A	0.9691
1342	7.453	43.69	A	0.9691
1341	7.455	175	A	0.9691
1330	7.52	276.5	A	0.9691
1324	7.55	139.9	A	0.9691
1320	7.575	282.4	A	0.9691
1313	7.614	156.4	A	0.9691
1306	7.657	52.1	A	0.9691
1304	7.671	28.36	A	0.9691
1287	7.772	148.8	A	0.9691
1279	7.821	370.6	A	0.9691
1276	7.837	182.2	A	0.9691
1262	7.926	256.4	A	0.9691
1258	7.951	20.87	A	0.9691
1254	7.973	91.53	A	0.9691
1251	7.993	262.5	A	0.9691
1245	8.034	615.4	A	0.9691
1236	8.089	58.53	A	0.9691
1227	8.151	59.31	A	0.9691
1221	8.192	545.5	A	0.9691
1206	8.293	41.03	A	0.9691
1202	8.322	4.053	A	0.9691
1193	8.381	23.91	A	0.9691
1186	8.435	30.52	A	0.9691
1181	8.464	6.569	A	0.9691
1179	8.478	7.761	A	0.9691
1171	8.537	30.4	A	0.9691
1155	8.654	5.993	A	0.9691
1144	8.744	65.56	A	0.9691
1132	8.834	6.991	A	0.9691
1122	8.912	31.27	A	0.9691
1118	8.943	22.06	A	0.9691
1106	9.043	48.55	A	0.9691
1084	9.223	11.8	A	0.9691
1079	9.271	13.49	A	0.9691
1075	9.299	22.83	A	0.9794
1072	9.325	3.036	A	0.9794
1064	9.4	20.76	A	0.9794
1061	9.425	72.31	A	0.9794
1051	9.517	15.53	A	0.9794
1044	9.578	12.64	A	0.9794
1030	9.709	47.42	A	0.9794
996.5	10.04	0.2559	A	0.9794
996.3	10.04	0.0918	A	0.9794
995.6	10.04	1.274	A	0.9794
993.7	10.06	17.35	A	0.9794
991.6	10.08	0.2616	A	0.9794
985.8	10.14	2.162	A	0.9794
976.8	10.24	0.0157	A	0.9794
975.5	10.25	0.0406	A	0.9794
963.1	10.38	0.3414	A	0.9794
953	10.49	0.0076	A	0.9794
943.5	10.6	0.6024	A	0.9794
940.7	10.63	0.0218	A	0.9794
935.6	10.69	14.24	A	0.9794
930.4	10.75	0.0201	A	0.9794
911.8	10.97	0.0709	A	0.9794
905.2	11.05	5.793	A	0.9794
903.2	11.07	1.166	A	0.9794
887	11.27	56.65	A	0.9794
875.6	11.42	6.891	A	0.9794
861.6	11.61	42.66	A	0.9794
857.9	11.66	0.2713	A	0.9794
853.5	11.72	0.5894	A	0.9794
851	11.75	1.753	A	0.9794
832.4	12.01	23.54	A	0.9794
831.8	12.02	24.39	A	0.9794
810.9	12.33	39.09	A	0.9794
810	12.35	14.34	A	0.9794
807.9	12.38	19.31	A	0.9794
803.7	12.44	10.71	A	0.9794
800.8	12.49	17.3	A	0.9794
796.6	12.55	13.96	A	0.9794
768.1	13.02	29.43	A	0.9794
763.9	13.09	8.336	A	0.9794
762.4	13.12	6.815	A	0.9794
760	13.16	135.6	A	0.9794
757.2	13.21	35.61	A	0.9794
749.7	13.34	3.036	A	0.9794
746.7	13.39	8.882	A	0.9794
739.1	13.53	7.275	A	0.9794
732.9	13.65	2.66	A	0.9794
717.9	13.93	0.704	A	0.9794
715.3	13.98	0.8565	A	0.9794
714	14.01	11.13	A	0.9794
705.1	14.18	3.083	A	0.9794
697.4	14.34	0.0556	A	0.9794
688.7	14.52	22.52	A	0.9794
684.8	14.6	0.8631	A	0.9794
681.3	14.68	37.97	A	0.9794
673.4	14.85	0.7495	A	0.9794
658.9	15.18	0.6056	A	0.9794
657.1	15.22	0.5481	A	0.9794
650.4	15.38	28.78	A	0.9794
643.4	15.54	5.074	A	0.9794
636.6	15.71	89.19	A	0.9794
619.8	16.14	2.369	A	0.9794
618	16.18	1.226	A	0.9794
617.5	16.19	0.6525	A	0.9794
611.6	16.35	9.413	A	0.9794
607.8	16.45	0.0448	A	0.9794
601.5	16.63	0.2267	A	0.9794
600.3	16.66	3.751	A	0.9794
587.9	17.01	3.549	A	0.9794
582.4	17.17	5.683	A	0.9794
577.5	17.31	6.024	A	0.9794
572.1	17.48	0.2637	A	0.9794
556.3	17.98	2.402	A	0.9794
553.9	18.05	1.892	A	0.9794
546.3	18.31	10.06	A	0.9794
544.9	18.35	0.063	A	0.9794
534	18.73	0.4256	A	0.9794
529.2	18.9	4.346	A	0.9794
517.4	19.33	2.308	A	0.9794
516.3	19.37	4.09	A	0.9794
499.6	20.02	5.087	A	0.9794
491.2	20.36	0.0235	A	0.9794
473	21.14	0.4502	A	0.9794
468.4	21.35	7.83	A	0.9794
462	21.65	1.615	A	0.9794
458.5	21.81	2.598	A	0.9794
446.1	22.42	2.256	A	0.9794
445.6	22.44	0.4547	A	0.9794
435.4	22.97	6.991	A	0.9794
433	23.1	8.264	A	0.9794
427.3	23.4	0.7505	A	0.9794
418.9	23.87	2.079	A	0.9794
397.6	25.15	15.07	A	0.9794
389.4	25.68	16.36	A	0.9794
384.2	26.03	1.035	A	0.9794
362.7	27.57	0.1554	A	0.9794
348.5	28.7	1.02	A	0.9794
338.4	29.56	0.4373	A	0.9794
324.1	30.86	0.368	A	0.9794
319.5	31.3	0.679	A	0.9794
310.2	32.23	0.0505	A	0.9794
296.7	33.71	0.6948	A	0.9794
288.3	34.69	6.347	A	0.9794
285.7	35	0.1063	A	0.9794
262.5	38.1	0.2851	A	0.9794
257.9	38.77	0.3286	A	0.9794
244	40.98	14.6	A	0.9794
230	43.48	2.24	A	0.9794
212.6	47.03	5.799	A	0.9794
192.2	52.03	1.813	A	0.9794
187.6	53.3	1.236	A	0.9794
173.2	57.72	0.1027	A	0.9794
149.6	66.82	1.11	A	0.9794
142.2	70.33	0.5925	A	0.9794
135.7	73.67	0.6027	A	0.9794
123.7	80.86	0.1006	A	0.9794
123.1	81.24	2.146	A	0.9794
105.3	94.93	1.261	A	0.9794
85.87	116.5	1.245	A	0.9794
68.58	145.8	1.083	A	0.9794
66.74	149.8	0.0167	A	0.9794
62.93	158.9	0.0961	A	0.9794
46.37	215.7	1.184	A	0.9794
38.53	259.5	0.0241	A	0.9794
16.84	593.8	0.1789	A	0.9794
12.8	781	0.0624	A	0.9794
10.19	981.5	0.0018	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