NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3068	3.26	6.201	A₁	0.9597
3067	3.26	229.3	B₂	0.9597
3067	3.261	142.1	A₁	0.9597
3067	3.261	13.59	B₂	0.9597
3066	3.262	16.35	A₁	0.9597
3066	3.262	6.366	B₂	0.9597
3055	3.273	37.72	A₁	0.9597
3052	3.277	12.88	A₁	0.9597
3051	3.277	0.5783	B₂	0.9597
3051	3.278	16.23	A₁	0.9597
3051	3.278	4.957	B₂	0.9597
3050	3.279	20.96	A₁	0.9597
3049	3.279	6.788	B₂	0.9597
3049	3.28	0.2638	A₁	0.9597
3048	3.281	11.42	B₂	0.9597
3048	3.281	0.6843	A₁	0.9597
3047	3.282	12.63	B₂	0.9597
3047	3.282	0.7763	A₁	0.9597
3046	3.283	0.5167	B₂	0.9597
1624	6.159	5.762	A₁	0.9691
1617	6.183	7.923	B₂	0.9691
1611	6.208	23.52	B₂	0.9691
1607	6.223	13.11	A₁	0.9691
1596	6.264	0.4099	B₂	0.9691
1595	6.271	2.138	A₁	0.9691
1586	6.307	2.351	A₁	0.9691
1585	6.308	5.386	B₂	0.9691
1579	6.332	1.396	A₁	0.9691
1575	6.351	0	B₂	0.9691
1569	6.374	0.075	A₁	0.9691
1558	6.417	3.83	A₁	0.9691
1550	6.454	0.8994	B₂	0.9691
1536	6.511	1.978	A₁	0.9691
1528	6.544	3.626	B₂	0.9691
1504	6.648	0.0006	A₁	0.9691
1503	6.652	1.625	B₂	0.9691
1496	6.684	1.35	A₁	0.9691
1495	6.69	5.79	B₂	0.9691
1485	6.736	3.702	B₂	0.9691
1482	6.747	0.0543	A₁	0.9691
1474	6.784	0.0109	B₂	0.9691
1463	6.834	0.2437	A₁	0.9691
1459	6.852	0.0412	B₂	0.9691
1455	6.873	0.013	B₂	0.9691
1453	6.881	0.0538	A₁	0.9691
1439	6.948	1.824	A₁	0.9691
1438	6.955	0.6201	B₂	0.9691
1427	7.006	0.7746	B₂	0.9691
1422	7.035	8.307	A₁	0.9691
1421	7.035	3.786	B₂	0.9691
1418	7.052	1.95	A₁	0.9691
1409	7.095	0.0078	B₂	0.9691
1408	7.104	1.289	A₁	0.9691
1407	7.11	1.164	A₁	0.9691
1397	7.158	0.0362	B₂	0.9691
1393	7.177	2.322	A₁	0.9691
1393	7.179	0.8933	B₂	0.9691
1387	7.212	0.0269	A₁	0.9691
1381	7.243	2.942	B₂	0.9691
1380	7.248	1.673	B₂	0.9691
1379	7.25	0.5342	A₁	0.9691
1373	7.284	0.1389	B₂	0.9691
1366	7.323	3.918	A₁	0.9691
1361	7.346	10.26	B₂	0.9691
1356	7.375	1.094	A₁	0.9691
1348	7.417	0.8602	A₁	0.9691
1346	7.428	9.453	B₂	0.9691
1333	7.5	2.491	B₂	0.9691
1320	7.578	2.548	B₂	0.9691
1318	7.586	0.2285	A₁	0.9691
1314	7.611	0.1861	A₁	0.9691
1301	7.689	0.9105	A₁	0.9691
1300	7.689	5.045	B₂	0.9691
1277	7.831	0.9399	A₁	0.9691
1275	7.841	4.386	B₂	0.9691
1271	7.869	0.0847	B₂	0.9691
1268	7.887	3.12	A₁	0.9691
1248	8.013	0.0385	A₁	0.9691
1240	8.068	20.94	B₂	0.9691
1223	8.18	1.419	B₂	0.9691
1222	8.183	7.13	A₁	0.9691
1218	8.21	3.127	B₂	0.9691
1210	8.266	0.0899	A₁	0.9691
1199	8.338	5.703	B₂	0.9691
1192	8.392	0.6377	A₁	0.9691
1184	8.443	11.52	A₁	0.9691
1177	8.496	1.435	B₂	0.9691
1174	8.52	3.969	B₂	0.9691
1167	8.568	0.016	A₁	0.9691
1160	8.624	0.0337	B₂	0.9691
1157	8.646	3.622	A₁	0.9691
1155	8.661	0.3521	B₂	0.9691
1139	8.778	0.1666	A₁	0.9691
1136	8.806	0.1666	B₂	0.9691
1128	8.864	2.077	B₂	0.9691
1125	8.886	6.475	A₁	0.9691
1103	9.068	0.5832	A₁	0.9691
1082	9.243	0.0267	B₂	0.9794
1080	9.256	0.6885	A₁	0.9691
1067	9.376	0.0356	B₂	0.9794
1042	9.596	2.22	A₁	0.9794
1024	9.768	0.0437	A₁	0.9794
1022	9.786	1.189	B₂	0.9794
1013	9.869	1.41	B₂	0.9794
956.2	10.46	0.0023	B₁	0.9794
955.3	10.47	0	A₂	0.9794
950.1	10.53	0.0032	B₁	0.9794
950	10.53	0	A₂	0.9794
936.5	10.68	0.0748	B₁	0.9794
936.4	10.68	0	A₂	0.9794
928.8	10.77	1.008	A₁	0.9794
919.6	10.87	0.3464	B₂	0.9794
910.5	10.98	0.1861	A₁	0.9794
904.7	11.05	5.434	B₂	0.9794
891.1	11.22	92.96	B₁	0.9794
888.8	11.25	0.3849	A₁	0.9794
880	11.36	0	A₂	0.9794
877	11.4	73.33	B₁	0.9794
867.5	11.53	34.81	B₁	0.9794
857.3	11.67	4.391	A₁	0.9794
855.7	11.69	0	A₂	0.9794
849.8	11.77	0	A₂	0.9794
845.5	11.83	0.5642	A₁	0.9794
834.1	11.99	0.5604	B₂	0.9794
832.4	12.01	16.36	B₁	0.9794
823.5	12.14	0.4598	B₂	0.9794
823.1	12.15	0	A₂	0.9794
806.9	12.39	2.918	B₁	0.9794
795.4	12.57	17.88	B₁	0.9794
794.9	12.58	0.1317	A₁	0.9794
793.5	12.6	0	A₂	0.9794
778.9	12.84	0	A₂	0.9794
775.8	12.89	0.3981	B₁	0.9794
768	13.02	1.838	B₂	0.9794
759.3	13.17	0	A₂	0.9794
757.3	13.2	1.839	B₁	0.9794
748.9	13.35	1.155	B₂	0.9794
743.5	13.45	0.0145	B₁	0.9794
739.3	13.53	0	A₂	0.9794
731.9	13.66	0.4143	A₁	0.9794
728.3	13.73	0.3709	B₁	0.9794
723.2	13.83	0	A₂	0.9794
720	13.89	0.7416	B₂	0.9794
704.4	14.2	0.152	B₁	0.9794
697.2	14.34	0.0128	A₁	0.9794
696.3	14.36	1.696	B₁	0.9794
689.3	14.51	0.503	A₁	0.9794
686.8	14.56	0	A₂	0.9794
676.8	14.77	0.3953	B₂	0.9794
664.2	15.05	0.0551	B₂	0.9794
664.1	15.06	0	A₂	0.9794
663.2	15.08	0.9662	A₁	0.9794
655	15.27	4.309	B₁	0.9794
645.4	15.49	0.0054	A₁	0.9794
623.9	16.03	0.0221	B₂	0.9794
620.1	16.13	5.704	B₁	0.9794
616.1	16.23	1.146	A₁	0.9794
608.2	16.44	0	A₂	0.9794
606.7	16.48	0.0729	B₂	0.9794
601.9	16.61	0	A₂	0.9794
599.9	16.67	3.239	B₁	0.9794
597.9	16.72	7.648	B₁	0.9794
586.4	17.05	0	A₂	0.9794
579.2	17.27	2.486	B₂	0.9794
577.3	17.32	0.166	A₁	0.9794
577.1	17.33	0.1115	B₁	0.9794
575.4	17.38	0.0017	B₁	0.9794
569.4	17.56	0	A₂	0.9794
560.2	17.85	0	A₂	0.9794
554.5	18.03	0.0316	B₁	0.9794
549.5	18.2	0.0067	B₂	0.9794
544.4	18.37	0	A₂	0.9794
539.6	18.53	0.0048	A₁	0.9794
537.3	18.61	1.299	B₂	0.9794
524.1	19.08	0.001	B₂	0.9794
523.5	19.1	0.0002	A₁	0.9794
523	19.12	0.0126	B₁	0.9794
501.8	19.93	0.0559	A₁	0.9794
491.8	20.33	0.3918	B₂	0.9794
488.1	20.49	1.383	A₁	0.9794
485.1	20.61	0	A₂	0.9794
464.5	21.53	0.0305	B₁	0.9794
451.1	22.17	0.0355	B₂	0.9794
449.9	22.23	0.011	B₁	0.9794
440.2	22.72	0	A₂	0.9794
437.7	22.85	0.0728	B₂	0.9794
424.1	23.58	1.176	A₁	0.9794
404.1	24.75	1.349	B₁	0.9794
397.9	25.13	0	A₂	0.9794
393.6	25.41	0	A₂	0.9794
388.7	25.72	0.1311	B₁	0.9794
377.9	26.46	4.853	B₂	0.9794
375.5	26.63	1.466	B₁	0.9794
373.9	26.75	0.4922	A₁	0.9794
356.7	28.03	0.368	A₁	0.9794
352.5	28.37	0	A₂	0.9794
338.3	29.56	1.776	B₁	0.9794
331	30.21	0.411	B₂	0.9794
320.9	31.16	0	A₂	0.9794
320.6	31.19	0.0592	A₁	0.9794
317.1	31.54	1.194	B₁	0.9794
307.3	32.54	5.186	B₂	0.9794
296	33.78	0	A₂	0.9794
293.8	34.04	0.0559	B₁	0.9794
259.4	38.55	0	A₂	0.9794
250.9	39.85	0.2366	B₁	0.9794
235.4	42.48	0.0626	B₂	0.9794
234.7	42.6	0.248	A₁	0.9794
217.5	45.98	0.4046	B₁	0.9794
210.3	47.54	0	A₂	0.9794
186	53.75	2.421	A₁	0.9794
180.6	55.37	0	A₂	0.9794
178	56.19	1.312	B₁	0.9794
171.1	58.43	0.3957	B₁	0.9794
150.5	66.44	0	A₂	0.9794
121.6	82.25	0.0991	B₁	0.9794
102.9	97.2	0	A₂	0.9794
82.63	121	0.2223	B₁	0.9794
72.26	138.4	0	A₂	0.9794
65.38	152.9	1.446	B₁	0.9794
33.68	296.9	0	A₂	0.9794
31.67	315.7	0.2901	B₁	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