NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3129	3.196	11.74	A	0.9597
3127	3.198	23.21	A	0.9597
3123	3.202	35.01	A	0.9597
3121	3.204	27.41	A	0.9597
3110	3.215	0.805	A	0.9597
3109	3.217	15.21	A	0.9597
3103	3.222	57.29	A	0.9597
3099	3.226	76.49	A	0.9597
3095	3.231	193.6	A	0.9597
3091	3.236	13.07	A	0.9597
3090	3.236	9.642	A	0.9597
3090	3.237	2.786	A	0.9597
3088	3.238	0.5889	A	0.9597
3086	3.24	11.25	A	0.9597
3085	3.241	10.29	A	0.9597
3083	3.243	2.052	A	0.9597
3082	3.245	41.26	A	0.9597
3081	3.245	14.03	A	0.9597
3079	3.248	0.9234	A	0.9597
3076	3.251	11.52	A	0.9597
3062	3.266	87.22	A	0.9597
3061	3.267	123.6	A	0.9597
3060	3.268	49.27	A	0.9597
3060	3.268	59.7	A	0.9597
3058	3.27	56.38	A	0.9597
3050	3.279	28.59	A	0.9597
3045	3.284	11.57	A	0.9597
3044	3.285	21.22	A	0.9597
3044	3.285	2.249	A	0.9597
3043	3.286	6.606	A	0.9597
3042	3.288	38.35	A	0.9597
3041	3.289	163.9	A	0.9597
1611	6.206	27.56	A	0.9691
1609	6.216	0.9758	A	0.9691
1608	6.217	6.402	A	0.9691
1607	6.222	15.52	A	0.9691
1601	6.246	19.88	A	0.9691
1599	6.252	3.943	A	0.9691
1592	6.282	51.39	A	0.9691
1585	6.31	448.4	A	0.9691
1579	6.333	210.7	A	0.9691
1576	6.346	11.08	A	0.9691
1573	6.357	18.24	A	0.9691
1570	6.368	27.06	A	0.9691
1568	6.38	19.61	A	0.9691
1560	6.411	3977	A	0.9691
1552	6.443	5267	A	0.9691
1549	6.457	72.62	A	0.9691
1535	6.514	185.9	A	0.9691
1512	6.612	20.24	A	0.9691
1508	6.632	30.42	A	0.9691
1500	6.667	71.65	A	0.9691
1498	6.676	27.56	A	0.9691
1492	6.701	27.27	A	0.9691
1489	6.717	149.8	A	0.9691
1484	6.739	250.2	A	0.9691
1483	6.744	125.2	A	0.9691
1472	6.792	26.22	A	0.9691
1467	6.818	72.08	A	0.9691
1457	6.862	22.16	A	0.9691
1451	6.892	75.74	A	0.9691
1447	6.913	13.3	A	0.9691
1444	6.924	38.9	A	0.9691
1435	6.967	287.7	A	0.9691
1433	6.981	589.1	A	0.9691
1429	6.998	336	A	0.9691
1420	7.041	233.4	A	0.9691
1412	7.085	411.6	A	0.9691
1408	7.103	32.82	A	0.9691
1394	7.174	9.431	A	0.9691
1387	7.207	194	A	0.9691
1368	7.312	663.5	A	0.9691
1347	7.426	40.52	A	0.9691
1344	7.441	48.25	A	0.9691
1342	7.451	37.51	A	0.9691
1339	7.47	37.53	A	0.9691
1337	7.48	128.5	A	0.9691
1330	7.521	612.8	A	0.9691
1325	7.55	280.9	A	0.9691
1320	7.577	279	A	0.9691
1314	7.608	593.4	A	0.9691
1311	7.627	476.1	A	0.9691
1309	7.642	14.24	A	0.9691
1306	7.656	13.55	A	0.9691
1304	7.669	775.8	A	0.9691
1299	7.696	26.47	A	0.9691
1295	7.723	643.1	A	0.9691
1292	7.743	23.83	A	0.9691
1290	7.749	553	A	0.9691
1283	7.792	822.7	A	0.9691
1275	7.844	973.8	A	0.9691
1270	7.876	27.62	A	0.9691
1264	7.91	136.3	A	0.9691
1253	7.981	1057	A	0.9691
1249	8.009	1433	A	0.9691
1247	8.022	13.11	A	0.9691
1237	8.086	15.88	A	0.9691
1230	8.128	130	A	0.9691
1227	8.152	1508	A	0.9691
1224	8.173	1008	A	0.9691
1216	8.224	9.326	A	0.9691
1206	8.291	69.27	A	0.9691
1200	8.336	204.2	A	0.9691
1188	8.414	20.69	A	0.9691
1185	8.437	157.4	A	0.9691
1172	8.533	78.47	A	0.9691
1169	8.556	73.2	A	0.9691
1167	8.572	1.339	A	0.9691
1166	8.58	0.669	A	0.9691
1164	8.594	31.33	A	0.9691
1159	8.632	44.23	A	0.9691
1139	8.782	5.527	A	0.9691
1124	8.896	0.5799	A	0.9691
1115	8.966	10.46	A	0.9691
1112	8.995	3.624	A	0.9691
1110	9.012	22.63	A	0.9691
1102	9.076	188.9	A	0.9691
1099	9.095	7.405	A	0.9691
1087	9.196	11.58	A	0.9691
1082	9.245	0.6663	A	0.9794
1073	9.323	65.64	A	0.9794
1071	9.34	37.74	A	0.9794
1068	9.366	38.5	A	0.9794
1066	9.382	17.83	A	0.9794
1061	9.425	32.05	A	0.9794
1058	9.456	126.8	A	0.9794
1049	9.534	14.06	A	0.9794
1036	9.65	30.01	A	0.9794
1000	9.999	50.51	A	0.9794
999.8	10	21.94	A	0.9794
996.9	10.03	1.522	A	0.9794
994.5	10.05	298.1	A	0.9794
992.2	10.08	0.3097	A	0.9794
987	10.13	236.5	A	0.9794
939.7	10.64	0.009	A	0.9794
939.4	10.65	0.1682	A	0.9794
937.3	10.67	0.012	A	0.9794
936.4	10.68	0.2418	A	0.9794
929.1	10.76	0.0196	A	0.9794
925	10.81	1.076	A	0.9794
916.4	10.91	4.963	A	0.9794
912.5	10.96	6.221	A	0.9794
905.9	11.04	2.811	A	0.9794
902.1	11.08	0.16	A	0.9794
901.6	11.09	1.893	A	0.9794
900.4	11.11	3.177	A	0.9794
883.9	11.31	12.08	A	0.9794
880.8	11.35	0.0701	A	0.9794
860.5	11.62	2.396	A	0.9794
846.9	11.81	0.1606	A	0.9794
845.3	11.83	0.0762	A	0.9794
844.8	11.84	0.4801	A	0.9794
842.9	11.86	0.344	A	0.9794
840.7	11.9	3.662	A	0.9794
835.7	11.97	3.293	A	0.9794
832	12.02	2.558	A	0.9794
825.2	12.12	8.928	A	0.9794
819.8	12.2	1.166	A	0.9794
812.8	12.3	19.01	A	0.9794
805.9	12.41	6.421	A	0.9794
803.1	12.45	9.989	A	0.9794
796.7	12.55	10.22	A	0.9794
786.7	12.71	2.434	A	0.9794
781.5	12.8	38.76	A	0.9794
778.6	12.84	20.97	A	0.9794
772.6	12.94	103.7	A	0.9794
770.7	12.97	74.44	A	0.9794
769.8	12.99	4.925	A	0.9794
757.6	13.2	4.032	A	0.9794
751.1	13.31	9.922	A	0.9794
749.2	13.35	5.157	A	0.9794
748.4	13.36	43.31	A	0.9794
747.6	13.38	66.51	A	0.9794
745.5	13.41	44.97	A	0.9794
741.3	13.49	31.73	A	0.9794
737.9	13.55	9.261	A	0.9794
727.4	13.75	9.206	A	0.9794
727.1	13.75	14.09	A	0.9794
725.5	13.78	20.86	A	0.9794
721.6	13.86	1.679	A	0.9794
711.4	14.06	25.91	A	0.9794
704.6	14.19	10.36	A	0.9794
698.6	14.31	1.484	A	0.9794
696	14.37	2.875	A	0.9794
694.2	14.4	1.004	A	0.9794
693.1	14.43	5.366	A	0.9794
686.5	14.57	30.53	A	0.9794
682	14.66	8.607	A	0.9794
676.3	14.79	9.925	A	0.9794
668.6	14.96	0.4307	A	0.9794
658.6	15.18	8.193	A	0.9794
654.6	15.28	12.13	A	0.9794
652.5	15.33	20.51	A	0.9794
645.6	15.49	0.8421	A	0.9794
634.7	15.76	4.84	A	0.9794
629.6	15.88	21.64	A	0.9794
626	15.97	1.101	A	0.9794
622.2	16.07	24.1	A	0.9794
618.9	16.16	20.4	A	0.9794
609.8	16.4	1.286	A	0.9794
605.9	16.5	1.331	A	0.9794
599.6	16.68	0.3363	A	0.9794
593.4	16.85	1.95	A	0.9794
582	17.18	0.4382	A	0.9794
565.2	17.69	38.1	A	0.9794
558.2	17.91	0.9042	A	0.9794
556.1	17.98	0.1039	A	0.9794
551.4	18.14	0.2629	A	0.9794
548.1	18.24	0.4873	A	0.9794
542.5	18.43	1.503	A	0.9794
532.1	18.79	1.052	A	0.9794
515.1	19.41	0.4481	A	0.9794
503.9	19.85	0.6598	A	0.9794
490.9	20.37	2.815	A	0.9794
488.6	20.46	4.909	A	0.9794
485.8	20.58	1.048	A	0.9794
475.6	21.03	0.4595	A	0.9794
457.8	21.85	1.476	A	0.9794
454.2	22.02	1.121	A	0.9794
449.7	22.24	58.16	A	0.9794
441.2	22.67	0.2575	A	0.9794
437.2	22.87	0.8574	A	0.9794
433.7	23.06	3.426	A	0.9794
427.6	23.39	3.499	A	0.9794
422.8	23.65	8.295	A	0.9794
421.1	23.75	9.686	A	0.9794
411	24.33	8.333	A	0.9794
410.2	24.38	22.49	A	0.9794
401.5	24.91	6.206	A	0.9794
398.6	25.09	9.598	A	0.9794
396.9	25.2	43.34	A	0.9794
385	25.98	0.4523	A	0.9794
362	27.63	0.9885	A	0.9794
352.2	28.39	3.386	A	0.9794
342.2	29.22	32.06	A	0.9794
339.2	29.48	20.65	A	0.9794
322.6	31	0.4417	A	0.9794
299.5	33.39	3.025	A	0.9794
276	36.24	0.9467	A	0.9794
274.1	36.49	2.051	A	0.9794
273	36.62	0.108	A	0.9794
257	38.91	8.066	A	0.9794
242.6	41.22	0.3695	A	0.9794
237.5	42.1	0.3305	A	0.9794
223.8	44.68	2.37	A	0.9794
202.2	49.46	2.386	A	0.9794
188.3	53.11	0.7624	A	0.9794
178.9	55.9	0.6739	A	0.9794
172.4	57.99	0.1366	A	0.9794
156.3	64	0.0999	A	0.9794
144.8	69.05	0.4392	A	0.9794
138.3	72.3	1.49	A	0.9794
129.7	77.1	0.3068	A	0.9794
125.5	79.71	0.1187	A	0.9794
113.3	88.29	1.207	A	0.9794
100.4	99.57	0.11	A	0.9794
95.63	104.6	0.0054	A	0.9794
74.6	134	0.0434	A	0.9794
71.43	140	0.0405	A	0.9794
68.83	145.3	0.2075	A	0.9794
65.21	153.4	0.0253	A	0.9794
58.5	170.9	0.2814	A	0.9794
49.03	204	0.0735	A	0.9794
40.9	244.5	0.3446	A	0.9794
33.93	294.7	0.0277	A	0.9794
33.37	299.7	0.0329	A	0.9794
16.53	604.8	0.0371	A	0.9794
9.134	1095	0.0131	A	0.9794
7.022	1424	0.033	A	0.9794
2.767	3615	0.0068	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