NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3121	3.204	18.3	A₁	0.9597
3102	3.224	1.578	B₂	0.9597
3097	3.229	10.8	A₁	0.9597
3082	3.245	0.0216	A₁	0.9597
3082	3.245	153.2	B₂	0.9597
3081	3.246	8.629	B₂	0.9597
3080	3.246	41.23	A₁	0.9597
3080	3.247	8.73	B₂	0.9597
3079	3.248	8.317	A₁	0.9597
3078	3.249	1.715	B₂	0.9597
3073	3.254	14.45	A₁	0.9597
3072	3.255	3.943	B₂	0.9597
3067	3.261	0.4181	A₁	0.9597
3067	3.261	0.2254	B₂	0.9597
3065	3.262	2.991	A₁	0.9597
3065	3.262	0.0015	B₂	0.9597
3064	3.264	1.416	A₁	0.9597
3064	3.264	3.089	B₂	0.9597
3063	3.265	3.128	A₁	0.9597
3063	3.265	5.102	B₂	0.9597
1610	6.212	2.935	B₂	0.9691
1610	6.213	29.87	A₁	0.9691
1604	6.233	40.93	B₂	0.9691
1602	6.241	62.91	A₁	0.9691
1598	6.258	131.3	A₁	0.9691
1592	6.28	213.8	B₂	0.9691
1588	6.297	825.3	B₂	0.9691
1587	6.301	23.3	A₁	0.9691
1575	6.348	64.53	A₁	0.9691
1573	6.358	28.11	B₂	0.9691
1553	6.441	609.2	B₂	0.9691
1549	6.455	6.299	A₁	0.9691
1538	6.503	35.35	B₂	0.9691
1531	6.534	3.789	A₁	0.9691
1525	6.556	0.2693	B₂	0.9691
1514	6.604	13.55	A₁	0.9691
1513	6.608	6.736	B₂	0.9691
1508	6.632	2.446	A₁	0.9691
1497	6.679	9.352	A₁	0.9691
1480	6.758	80.02	B₂	0.9691
1471	6.796	0.9722	A₁	0.9691
1467	6.815	0.377	B₂	0.9691
1465	6.826	0.0497	A₁	0.9691
1462	6.842	12.51	B₂	0.9691
1453	6.884	32.2	B₂	0.9691
1439	6.949	2.244	A₁	0.9691
1433	6.978	0.3265	A₁	0.9691
1431	6.986	275.3	B₂	0.9691
1428	7.002	19.53	B₂	0.9691
1428	7.003	4.493	A₁	0.9691
1420	7.04	0.3254	B₂	0.9691
1418	7.051	30.93	A₁	0.9691
1416	7.063	0.0202	A₁	0.9691
1405	7.115	23.88	B₂	0.9691
1392	7.183	0.0774	B₂	0.9691
1391	7.191	1.222	B₂	0.9691
1389	7.201	1.599	A₁	0.9691
1384	7.224	2.836	A₁	0.9691
1382	7.238	4.585	B₂	0.9691
1378	7.258	10.02	A₁	0.9691
1373	7.286	89.46	B₂	0.9691
1369	7.305	0.0048	A₁	0.9691
1356	7.375	0.9032	A₁	0.9691
1345	7.433	28.34	A₁	0.9691
1343	7.446	415.8	B₂	0.9691
1340	7.461	231.4	B₂	0.9691
1330	7.521	73.18	A₁	0.9691
1327	7.533	47.92	B₂	0.9691
1312	7.622	0.0382	A₁	0.9691
1304	7.668	1.413	B₂	0.9691
1303	7.675	36.89	A₁	0.9691
1297	7.711	82.29	B₂	0.9691
1273	7.854	1.944	A₁	0.9691
1270	7.871	16.13	A₁	0.9691
1252	7.986	244.1	B₂	0.9691
1247	8.02	14.71	A₁	0.9691
1246	8.023	7.879	A₁	0.9691
1231	8.121	0.6617	A₁	0.9691
1222	8.182	52.9	B₂	0.9691
1218	8.212	1.002	A₁	0.9691
1218	8.214	70.4	B₂	0.9691
1217	8.218	71.93	B₂	0.9691
1211	8.259	9.398	A₁	0.9691
1199	8.342	837.4	B₂	0.9691
1189	8.414	11.28	B₂	0.9691
1182	8.458	12.67	A₁	0.9691
1181	8.469	14.74	A₁	0.9691
1159	8.627	100.1	B₂	0.9691
1157	8.645	12.58	B₂	0.9691
1152	8.684	6.741	A₁	0.9691
1148	8.707	10.71	B₂	0.9691
1143	8.75	0.4325	A₁	0.9691
1142	8.758	455	B₂	0.9691
1134	8.818	0.6554	A₁	0.9691
1099	9.1	0.1806	B₂	0.9691
1089	9.179	0.0091	A₁	0.9691
1074	9.31	31.64	B₂	0.9794
1060	9.432	10.98	B₂	0.9794
1059	9.444	3.213	A₁	0.9794
1040	9.612	0.4449	A₁	0.9794
1015	9.847	8.127	B₂	0.9794
980.3	10.2	0.7956	A₁	0.9794
972.6	10.28	0.0123	B₁	0.9794
972.6	10.28	0	A₂	0.9794
963.8	10.38	0.0695	B₁	0.9794
963.4	10.38	0	A₂	0.9794
959.5	10.42	2.136	B₁	0.9794
951.8	10.51	0	A₂	0.9794
951.7	10.51	0.0199	B₁	0.9794
948.2	10.55	14.38	B₂	0.9794
944.2	10.59	0	A₂	0.9794
916.9	10.91	0.2045	A₁	0.9794
911.9	10.97	1.847	B₂	0.9794
895.4	11.17	124.5	B₁	0.9794
894.3	11.18	1.212	A₁	0.9794
891.2	11.22	35.77	B₁	0.9794
891.2	11.22	0	A₂	0.9794
886.1	11.29	8.393	B₂	0.9794
873.1	11.45	0.1536	A₁	0.9794
869.6	11.5	0	A₂	0.9794
853.8	11.71	46.18	B₁	0.9794
848.5	11.79	0	A₂	0.9794
821.9	12.17	8.115	B₁	0.9794
818.6	12.22	0	A₂	0.9794
814.2	12.28	5.368	B₂	0.9794
809.8	12.35	0	A₂	0.9794
807.8	12.38	18.93	B₁	0.9794
793.2	12.61	26.83	B₂	0.9794
788.6	12.68	0.3967	A₁	0.9794
786	12.72	0	A₂	0.9794
785.3	12.73	10.81	B₁	0.9794
776.2	12.88	14.69	B₂	0.9794
761.9	13.13	0.9552	A₁	0.9794
761.8	13.13	0.3688	B₁	0.9794
761.5	13.13	0	A₂	0.9794
749.5	13.34	1.787	A₁	0.9794
744.1	13.44	0.1418	B₁	0.9794
742.9	13.46	0.3926	B₂	0.9794
742.9	13.46	0	A₂	0.9794
732.1	13.66	0	A₂	0.9794
719.2	13.9	2.465	B₁	0.9794
700.2	14.28	0.7283	A₁	0.9794
699.9	14.29	13.61	B₂	0.9794
688.1	14.53	0	A₂	0.9794
681.6	14.67	0	A₂	0.9794
679	14.73	1.347	B₁	0.9794
665.2	15.03	0.6132	A₁	0.9794
664.5	15.05	3.949	B₂	0.9794
660.8	15.13	0.8266	B₁	0.9794
652.3	15.33	0	A₂	0.9794
649.8	15.39	3.213	B₂	0.9794
638.7	15.66	0	A₁	0.9794
630.5	15.86	0.0247	A₁	0.9794
627.1	15.95	0	A₂	0.9794
622.1	16.07	0.0008	B₂	0.9794
620.9	16.1	1.307	B₁	0.9794
603.2	16.58	1.112	B₂	0.9794
602.7	16.59	0	A₂	0.9794
600.5	16.65	7.741	B₁	0.9794
596.8	16.75	0	A₂	0.9794
594.8	16.81	0.6548	B₁	0.9794
576.6	17.34	7.617	B₁	0.9794
576.2	17.35	0	A₂	0.9794
559.8	17.86	10.39	B₂	0.9794
557.6	17.93	0.0289	A₁	0.9794
543	18.42	0.0275	B₂	0.9794
542.2	18.44	0.2148	A₁	0.9794
541.4	18.47	8.014	B₁	0.9794
541	18.48	0	A₂	0.9794
525.6	19.02	0	A₂	0.9794
524.1	19.08	0.2637	B₁	0.9794
513.8	19.46	0.3597	A₁	0.9794
506.2	19.75	0.0819	A₁	0.9794
505.2	19.79	0.9933	B₂	0.9794
497	20.12	1.946	B₂	0.9794
481.1	20.79	0.3056	B₁	0.9794
475.8	21.02	0	A₂	0.9794
469.8	21.29	0.097	A₁	0.9794
465.4	21.49	0.551	B₁	0.9794
450	22.22	0.3178	B₂	0.9794
429.5	23.28	0	A₂	0.9794
418.8	23.88	3.107	B₂	0.9794
417.5	23.95	0.4949	A₁	0.9794
405	24.69	0	A₂	0.9794
400.6	24.96	21.21	B₂	0.9794
389.8	25.65	0.7081	A₁	0.9794
385.4	25.95	0.0009	B₁	0.9794
377.8	26.47	0	A₂	0.9794
376.3	26.58	0.6453	A₁	0.9794
347.6	28.77	33.96	B₂	0.9794
332.9	30.03	2.586	B₁	0.9794
326.1	30.67	0	A₂	0.9794
325.8	30.7	0.4793	B₁	0.9794
319.6	31.29	0.8652	A₁	0.9794
316.2	31.63	0.0033	B₂	0.9794
314.9	31.75	0.0309	B₁	0.9794
299	33.45	0	A₂	0.9794
271.3	36.87	0	A₂	0.9794
269.6	37.09	0.4604	B₁	0.9794
252.9	39.54	0.1884	B₁	0.9794
232	43.11	2.041	B₂	0.9794
231.8	43.15	0	A₂	0.9794
209.9	47.64	0.1883	A₁	0.9794
197.2	50.71	0	A₂	0.9794
178.6	55.99	1.38	B₁	0.9794
167.1	59.83	0.0671	B₁	0.9794
160.2	62.42	0	A₂	0.9794
126.7	78.93	0.115	A₁	0.9794
126.7	78.95	2.211	B₁	0.9794
111.2	89.95	0	A₂	0.9794
96.94	103.2	2.549	B₁	0.9794
88.99	112.4	0	A₂	0.9794
66.25	150.9	1.435	B₁	0.9794
55.23	181.1	0	A₂	0.9794
24.33	411.1	0.3223	B₁	0.9794
18.96	527.3	0	A₂	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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