NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.177	0.0858	A₁	0.9597
3147	3.177	98.84	B₁	0.9597
3146	3.178	24.71	B₂	0.9597
3146	3.179	0	A₂	0.9597
3119	3.206	0.4593	A₁	0.9597
3119	3.206	137.8	B₁	0.9597
3112	3.213	0.0847	A₁	0.9597
3112	3.213	5.679	B₂	0.9597
3109	3.217	1.521	B₁	0.9597
3108	3.217	0	A₂	0.9597
3101	3.225	17.91	B₂	0.9597
3101	3.225	0	A₂	0.9597
3099	3.227	0.0548	A₁	0.9597
3098	3.228	51.71	B₁	0.9597
3097	3.229	25.94	B₂	0.9597
3097	3.229	0	A₂	0.9597
3086	3.241	0.2865	A₁	0.9597
3086	3.241	84.16	B₁	0.9597
3084	3.242	9.069	B₂	0.9597
3084	3.242	0	A₂	0.9597
3084	3.243	0.0716	A₁	0.9597
3084	3.243	16.18	B₂	0.9597
3073	3.254	0.0341	A₁	0.9597
3073	3.254	0.0321	B₁	0.9597
3073	3.254	0	A₂	0.9597
3073	3.254	0.0003	B₂	0.9597
1611	6.208	11.74	B₂	0.9691
1610	6.211	0	A₂	0.9691
1604	6.234	1.53	A₁	0.9691
1599	6.255	1708	B₁	0.9691
1584	6.313	16.91	B₂	0.9691
1578	6.336	0	A₂	0.9691
1577	6.341	1.863	A₁	0.9691
1567	6.382	0.61	B₂	0.9691
1565	6.39	0.2534	A₁	0.9691
1565	6.391	0	A₂	0.9691
1564	6.395	377.7	B₁	0.9691
1554	6.436	559.3	B₁	0.9691
1527	6.548	0.0179	A₁	0.9691
1517	6.592	2.275	B₂	0.9691
1511	6.616	1401	B₁	0.9691
1501	6.664	1.65	A₁	0.9691
1499	6.672	0	A₂	0.9691
1492	6.702	24.33	B₂	0.9691
1488	6.719	0	A₂	0.9691
1479	6.761	51.71	B₁	0.9691
1465	6.826	0.5875	B₂	0.9691
1459	6.855	0.4562	A₁	0.9691
1454	6.876	0	A₂	0.9691
1451	6.89	160.9	B₁	0.9691
1450	6.898	0	A₂	0.9691
1443	6.928	59.5	B₂	0.9691
1439	6.949	1374	B₁	0.9691
1438	6.956	0.3118	A₁	0.9691
1432	6.983	73.25	B₁	0.9691
1408	7.104	0.0038	A₁	0.9691
1404	7.123	0	A₂	0.9691
1368	7.309	114.2	B₂	0.9691
1353	7.391	0.1349	A₁	0.9691
1353	7.394	4.363	B₁	0.9691
1344	7.443	0	A₂	0.9691
1338	7.475	0.2331	A₁	0.9691
1328	7.529	0.0539	A₁	0.9691
1326	7.539	14.45	B₁	0.9691
1321	7.567	1.087	B₂	0.9691
1319	7.579	2337	B₁	0.9691
1315	7.606	0	A₂	0.9691
1310	7.632	2150	B₁	0.9691
1299	7.701	16.84	B₂	0.9691
1297	7.708	0	A₂	0.9691
1294	7.726	0.2892	A₁	0.9691
1279	7.816	0	A₂	0.9691
1278	7.824	330.4	B₁	0.9691
1277	7.833	13.61	B₂	0.9691
1256	7.964	0.5601	A₁	0.9691
1244	8.041	850.1	B₁	0.9691
1241	8.06	0.5397	A₁	0.9691
1239	8.071	137.1	B₁	0.9691
1237	8.086	4.221	A₁	0.9691
1234	8.102	26.38	B₂	0.9691
1223	8.175	0	A₂	0.9691
1209	8.269	12.68	B₂	0.9691
1205	8.3	0	A₂	0.9691
1193	8.38	19.41	B₁	0.9691
1181	8.465	0.0004	A₁	0.9691
1180	8.477	6.724	B₁	0.9691
1171	8.539	0	A₂	0.9691
1165	8.581	10.84	B₂	0.9691
1146	8.725	0	A₂	0.9691
1134	8.817	8.239	B₂	0.9691
1127	8.874	0	A₂	0.9691
1121	8.923	2.321	B₂	0.9691
1108	9.026	0.2229	A₁	0.9691
1105	9.047	0.0665	A₁	0.9691
1105	9.049	4.849	B₁	0.9691
1088	9.192	235.9	B₁	0.9691
1082	9.24	0	A₂	0.9691
1076	9.293	47.79	B₁	0.9794
1075	9.299	0.0993	A₁	0.9794
1066	9.385	0.0162	A₁	0.9794
1065	9.39	4.312	B₂	0.9794
1064	9.397	0	A₂	0.9794
1032	9.689	106.4	B₁	0.9794
1003	9.97	0.0002	A₁	0.9794
1000	10	1.359	B₂	0.9794
992.4	10.08	0.6574	B₂	0.9794
989.9	10.1	0	A₂	0.9794
980	10.2	11.58	B₂	0.9794
976.3	10.24	0.1968	A₁	0.9794
976.3	10.24	0.0083	B₁	0.9794
970.5	10.3	0.0003	B₂	0.9794
970.5	10.3	0	A₂	0.9794
959.7	10.42	0.0185	B₂	0.9794
958.1	10.44	0.0433	A₁	0.9794
932.6	10.72	0.0097	B₁	0.9794
932.4	10.73	1.933	A₁	0.9794
922.4	10.84	0	A₂	0.9794
922	10.85	0.0072	B₂	0.9794
914.5	10.94	0	A₂	0.9794
898	11.14	0	A₂	0.9794
896.3	11.16	0.625	B₁	0.9794
858.9	11.64	0.0169	B₂	0.9794
858.6	11.65	0	A₂	0.9794
858.3	11.65	3.025	A₁	0.9794
857.9	11.66	0.0258	B₁	0.9794
844.2	11.85	0.9156	B₂	0.9794
840.5	11.9	0	A₂	0.9794
834.7	11.98	119.8	B₁	0.9794
829.3	12.06	57.25	A₁	0.9794
828	12.08	7.321	B₁	0.9794
818.4	12.22	15.54	B₂	0.9794
810.2	12.34	0.6543	B₂	0.9794
793.4	12.6	14.65	A₁	0.9794
789.5	12.67	25.66	A₁	0.9794
766.1	13.05	0.0106	A₁	0.9794
764.9	13.07	455.5	B₁	0.9794
764.5	13.08	0	A₂	0.9794
763.6	13.1	0.0016	B₂	0.9794
762.2	13.12	0	A₂	0.9794
761.4	13.13	0.3189	B₂	0.9794
759	13.18	0.0017	B₁	0.9794
758.9	13.18	155.5	A₁	0.9794
735.3	13.6	0.4245	B₂	0.9794
725.6	13.78	0	A₂	0.9794
712.7	14.03	0	A₂	0.9794
709.2	14.1	13.41	A₁	0.9794
708.7	14.11	0.6053	B₁	0.9794
708	14.12	13.34	A₁	0.9794
704.5	14.2	164.4	B₁	0.9794
700.3	14.28	0.2649	B₂	0.9794
684.8	14.6	0	A₂	0.9794
683.9	14.62	18.62	A₁	0.9794
670	14.92	4.846	B₂	0.9794
665	15.04	0.0146	B₂	0.9794
662.8	15.09	0	A₂	0.9794
653.1	15.31	0.054	A₁	0.9794
635.1	15.75	0.3086	B₂	0.9794
626.7	15.96	0.8513	B₁	0.9794
616.2	16.23	0	A₂	0.9794
614.5	16.27	0.0143	B₂	0.9794
613.1	16.31	0.0653	B₁	0.9794
608.2	16.44	0	A₂	0.9794
597.8	16.73	1.297	B₂	0.9794
553.9	18.05	0	A₂	0.9794
547.2	18.28	0	A₂	0.9794
546.6	18.29	0.0009	B₂	0.9794
543.3	18.4	2.673	A₁	0.9794
534.4	18.71	0.0212	B₁	0.9794
530.3	18.86	0	A₂	0.9794
528.5	18.92	0.0458	B₁	0.9794
526.7	18.98	0.2527	B₂	0.9794
524.6	19.06	0.152	A₁	0.9794
490.9	20.37	1.319	B₂	0.9794
490.7	20.38	0.5465	A₁	0.9794
446.4	22.4	0	B₂	0.9794
442.1	22.62	0	A₂	0.9794
436.4	22.91	0	A₂	0.9794
427.4	23.4	3.136	A₁	0.9794
425.8	23.48	1.922	B₁	0.9794
425.3	23.51	0.5398	B₂	0.9794
417.7	23.94	0.2395	A₁	0.9794
411.7	24.29	0	A₂	0.9794
409.3	24.43	0.1097	B₁	0.9794
405.4	24.67	3.535	B₁	0.9794
404.2	24.74	0.0166	A₁	0.9794
400.3	24.98	82.07	B₁	0.9794
397	25.19	0.0242	A₁	0.9794
384.6	26	2.02	A₁	0.9794
353.6	28.28	2.145	B₁	0.9794
325.8	30.7	0.0007	B₂	0.9794
299.8	33.35	6.71	B₁	0.9794
277.1	36.08	0.0002	A₁	0.9794
267.9	37.32	0	A₂	0.9794
264.6	37.8	0	B₂	0.9794
229.8	43.52	25.42	B₁	0.9794
223.4	44.77	3.309	A₁	0.9794
219.1	45.64	0	A₂	0.9794
192.6	51.92	1.449	B₂	0.9794
192	52.1	1.374	B₁	0.9794
179.4	55.75	0	A₂	0.9794
141.9	70.49	0.0341	A₁	0.9794
139.3	71.77	0.1729	B₂	0.9794
132.5	75.44	0.1486	A₁	0.9794
126	79.37	0.1728	B₁	0.9794
116.4	85.92	0	A₂	0.9794
104.6	95.63	0	A₂	0.9794
72.61	137.7	3.201	A₁	0.9794
68.25	146.5	0.0103	B₂	0.9794
65.13	153.5	0.0005	B₁	0.9794
64.64	154.7	0	A₂	0.9794
55.05	181.6	0.0167	B₂	0.9794
40.35	247.9	0.1113	A₁	0.9794
32.72	305.6	0.0003	B₁	0.9794
10.33	968.4	0.0005	B₂	0.9794
8.84	1131	0	A₁	0.9794
5.224	1914	0	A₂	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