NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3152	3.173	4.667	A	0.9597
3150	3.175	5.618	A	0.9597
3136	3.188	21.07	A	0.9597
3134	3.191	5.077	A	0.9597
3133	3.192	8.598	A	0.9597
3130	3.195	38.14	A	0.9597
3129	3.196	3.941	A	0.9597
3128	3.197	8.185	A	0.9597
3119	3.206	1.536	A	0.9597
3114	3.211	2.236	A	0.9597
3110	3.215	2.042	A	0.9597
3110	3.216	1.891	A	0.9597
3108	3.217	8.582	A	0.9597
3107	3.219	2.059	A	0.9597
3106	3.219	3.241	A	0.9597
3105	3.22	7.694	A	0.9597
3099	3.227	13.99	A	0.9597
3096	3.23	1.188	A	0.9597
3095	3.231	3.565	A	0.9597
3094	3.232	2.841	A	0.9597
3093	3.233	1.688	A	0.9597
3091	3.235	1.793	A	0.9597
3086	3.24	0.9765	A	0.9597
3084	3.242	0.086	A	0.9597
3084	3.243	0.2157	A	0.9597
3081	3.246	0.0976	A	0.9597
1609	6.214	57.43	A	0.9691
1609	6.217	7.654	A	0.9691
1606	6.226	42.65	A	0.9691
1593	6.276	347.4	A	0.9691
1590	6.288	3.276	A	0.9691
1584	6.313	33.8	A	0.9691
1582	6.32	240.1	A	0.9691
1570	6.37	144.3	A	0.9691
1563	6.399	24.38	A	0.9691
1561	6.404	534.1	A	0.9691
1559	6.416	767.7	A	0.9691
1548	6.458	199.7	A	0.9691
1542	6.486	641.7	A	0.9691
1534	6.518	6.278	A	0.9691
1531	6.533	86.11	A	0.9691
1523	6.567	86.4	A	0.9691
1517	6.59	53.27	A	0.9691
1506	6.64	28.78	A	0.9691
1497	6.68	16.1	A	0.9691
1493	6.699	7.561	A	0.9691
1491	6.707	56.11	A	0.9691
1475	6.778	28.93	A	0.9691
1467	6.816	20.99	A	0.9691
1466	6.823	63.74	A	0.9691
1458	6.859	151.2	A	0.9691
1451	6.893	61.75	A	0.9691
1448	6.908	197.8	A	0.9691
1445	6.921	48.9	A	0.9691
1438	6.952	21.79	A	0.9691
1435	6.968	81.94	A	0.9691
1428	7.001	15.58	A	0.9691
1421	7.037	9.033	A	0.9691
1412	7.08	41.2	A	0.9691
1399	7.147	4.07	A	0.9691
1388	7.203	208	A	0.9691
1378	7.258	13.75	A	0.9691
1375	7.272	24.15	A	0.9691
1368	7.311	257.3	A	0.9691
1359	7.358	75.46	A	0.9691
1356	7.373	63.76	A	0.9691
1349	7.413	463.9	A	0.9691
1348	7.419	28.86	A	0.9691
1340	7.461	30.25	A	0.9691
1337	7.477	137.5	A	0.9691
1334	7.495	144.8	A	0.9691
1328	7.532	475	A	0.9691
1322	7.561	54.13	A	0.9691
1316	7.6	5.452	A	0.9691
1313	7.617	156.4	A	0.9691
1311	7.626	111.3	A	0.9691
1303	7.675	109.7	A	0.9691
1290	7.753	34.56	A	0.9691
1281	7.807	81.53	A	0.9691
1273	7.855	56.22	A	0.9691
1266	7.896	107.4	A	0.9691
1258	7.948	68	A	0.9691
1257	7.955	28.45	A	0.9691
1248	8.015	640.5	A	0.9691
1240	8.064	419.5	A	0.9691
1237	8.083	92.59	A	0.9691
1229	8.14	25.67	A	0.9691
1225	8.166	563.2	A	0.9691
1210	8.266	292.3	A	0.9691
1201	8.323	353.4	A	0.9691
1186	8.429	5.705	A	0.9691
1183	8.45	28.42	A	0.9691
1181	8.468	11.85	A	0.9691
1175	8.51	0.5385	A	0.9691
1173	8.524	56.39	A	0.9691
1171	8.541	49.79	A	0.9691
1149	8.704	2.865	A	0.9691
1137	8.795	2.939	A	0.9691
1134	8.82	5.959	A	0.9691
1129	8.859	78.51	A	0.9691
1111	9.002	62.38	A	0.9691
1107	9.03	0.4895	A	0.9691
1084	9.221	21.63	A	0.9794
1082	9.239	42.88	A	0.9691
1073	9.323	99.78	A	0.9794
1067	9.371	75.45	A	0.9794
1058	9.451	6.449	A	0.9794
1055	9.474	31.06	A	0.9794
1050	9.526	24.91	A	0.9794
1037	9.641	24.51	A	0.9794
1026	9.748	31.62	A	0.9794
996.8	10.03	0.0377	A	0.9794
993.9	10.06	18.71	A	0.9794
993.1	10.07	43.89	A	0.9794
992.9	10.07	53.37	A	0.9794
992.1	10.08	5.525	A	0.9794
990.9	10.09	3.37	A	0.9794
986	10.14	25.24	A	0.9794
985.7	10.15	0.941	A	0.9794
979.6	10.21	0.0936	A	0.9794
960.4	10.41	0.0466	A	0.9794
952.3	10.5	0.1753	A	0.9794
945.5	10.58	0.8321	A	0.9794
943	10.6	0.3214	A	0.9794
937	10.67	0.4513	A	0.9794
935.3	10.69	0.0926	A	0.9794
914.4	10.94	10.62	A	0.9794
911.9	10.97	0.0102	A	0.9794
899.4	11.12	59.08	A	0.9794
885.2	11.3	50.88	A	0.9794
869	11.51	15.33	A	0.9794
861.7	11.6	0.5664	A	0.9794
858.6	11.65	0.4422	A	0.9794
853.1	11.72	0.0831	A	0.9794
852	11.74	4.795	A	0.9794
847.9	11.79	17.92	A	0.9794
840.7	11.89	9.175	A	0.9794
836.1	11.96	79.74	A	0.9794
817.8	12.23	5.96	A	0.9794
810.5	12.34	17.7	A	0.9794
809.8	12.35	5.692	A	0.9794
801	12.48	26.92	A	0.9794
781	12.8	13.88	A	0.9794
768.9	13.01	11.96	A	0.9794
767.7	13.03	2.895	A	0.9794
763.4	13.1	18.27	A	0.9794
760.3	13.15	89.83	A	0.9794
759.9	13.16	3.746	A	0.9794
752.3	13.29	32.64	A	0.9794
750.4	13.33	42.81	A	0.9794
745.1	13.42	19.48	A	0.9794
740.3	13.51	22.45	A	0.9794
732.2	13.66	63.12	A	0.9794
724.7	13.8	70.61	A	0.9794
720.2	13.88	0.657	A	0.9794
711.8	14.05	12.72	A	0.9794
709.1	14.1	0.4435	A	0.9794
701.8	14.25	5.603	A	0.9794
699.3	14.3	86.14	A	0.9794
693.9	14.41	0.1231	A	0.9794
681.8	14.67	5.919	A	0.9794
680	14.71	0.2173	A	0.9794
665.7	15.02	82.05	A	0.9794
659.7	15.16	1.065	A	0.9794
651	15.36	2.167	A	0.9794
645.3	15.5	0.4513	A	0.9794
641.7	15.58	1.586	A	0.9794
632.3	15.81	28.05	A	0.9794
623.4	16.04	37.84	A	0.9794
619.5	16.14	20.56	A	0.9794
612.9	16.32	14.51	A	0.9794
612.1	16.34	4.042	A	0.9794
607.5	16.46	2.396	A	0.9794
599.6	16.68	15.12	A	0.9794
595.3	16.8	0.1936	A	0.9794
590.9	16.92	3.431	A	0.9794
568.2	17.6	0.7097	A	0.9794
559.7	17.87	8.316	A	0.9794
556.8	17.96	0.4184	A	0.9794
550.5	18.16	0.8922	A	0.9794
538.7	18.56	1.125	A	0.9794
528.9	18.91	3.209	A	0.9794
523.8	19.09	1.964	A	0.9794
516.1	19.38	1.953	A	0.9794
510.8	19.58	1.877	A	0.9794
502.5	19.9	0.8058	A	0.9794
496.8	20.13	1.617	A	0.9794
476	21.01	0.9551	A	0.9794
471.3	21.22	0.912	A	0.9794
463	21.6	0.6786	A	0.9794
451.9	22.13	7.185	A	0.9794
450	22.22	1.56	A	0.9794
442.1	22.62	13.73	A	0.9794
440.5	22.7	9.471	A	0.9794
436.4	22.91	3.562	A	0.9794
423.8	23.6	3.862	A	0.9794
422.8	23.65	4.956	A	0.9794
408.9	24.45	0.8079	A	0.9794
402.2	24.86	26.18	A	0.9794
399.1	25.06	7.304	A	0.9794
382.6	26.14	1.117	A	0.9794
368.3	27.15	1.697	A	0.9794
355.4	28.14	0.2881	A	0.9794
331.3	30.18	2.005	A	0.9794
327.3	30.55	0.5665	A	0.9794
300.9	33.23	2.81	A	0.9794
297.3	33.63	0.2305	A	0.9794
286.8	34.87	0.5765	A	0.9794
279.3	35.81	1.032	A	0.9794
277	36.1	2.068	A	0.9794
270.2	37.01	15.69	A	0.9794
259.3	38.56	0.825	A	0.9794
249	40.16	0.1814	A	0.9794
235	42.55	3.209	A	0.9794
209.2	47.81	2.192	A	0.9794
184	54.33	3.641	A	0.9794
176.4	56.68	0.4558	A	0.9794
162.4	61.58	10.13	A	0.9794
145.6	68.7	5.195	A	0.9794
136.3	73.36	0.697	A	0.9794
132.7	75.37	2.259	A	0.9794
131.8	75.85	0.6795	A	0.9794
115.3	86.71	0.7855	A	0.9794
94.06	106.3	0.3243	A	0.9794
73.2	136.6	0.7717	A	0.9794
69.12	144.7	0.274	A	0.9794
66.15	151.2	0.2409	A	0.9794
61.23	163.3	0.268	A	0.9794
49.66	201.4	0.3961	A	0.9794
38.12	262.4	0.0443	A	0.9794
31.22	320.3	0.5002	A	0.9794
20.8	480.8	0.2706	A	0.9794
11.05	904.8	0.0389	A	0.9794
8.528	1173	0.0174	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