NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3138	3.186	18	A	0.9597
3117	3.208	1.923	A	0.9597
3103	3.223	117.5	A	0.9597
3101	3.225	151.7	A	0.9597
3101	3.225	78.58	A	0.9597
3098	3.228	3.963	A	0.9597
3097	3.229	72.43	A	0.9597
3093	3.233	23.86	A	0.9597
3092	3.234	5.113	A	0.9597
3090	3.236	5.631	A	0.9597
3087	3.24	8.789	A	0.9597
3082	3.245	1.244	A	0.9597
3080	3.246	2.39	A	0.9597
3079	3.247	13.82	A	0.9597
3077	3.25	0.3958	A	0.9597
3071	3.256	1.529	A	0.9597
3067	3.26	6.794	A	0.9597
3064	3.263	0.7812	A	0.9597
3061	3.267	68.86	A	0.9597
3059	3.269	60.88	A	0.9597
3057	3.271	84.71	A	0.9597
3047	3.282	57.18	A	0.9597
3045	3.284	1.59	A	0.9597
3043	3.286	15.31	A	0.9597
3041	3.288	16.45	A	0.9597
3039	3.291	100.7	A	0.9597
1610	6.21	50.07	A	0.9691
1610	6.211	15.09	A	0.9691
1607	6.222	2.272	A	0.9691
1601	6.245	101.9	A	0.9691
1596	6.264	146.8	A	0.9691
1591	6.285	73.06	A	0.9691
1586	6.303	226.1	A	0.9691
1579	6.331	66.48	A	0.9691
1578	6.338	800	A	0.9691
1573	6.356	172.2	A	0.9691
1572	6.359	220.1	A	0.9691
1569	6.375	35.14	A	0.9691
1549	6.457	18.31	A	0.9691
1540	6.492	420.9	A	0.9691
1534	6.517	160.7	A	0.9691
1532	6.527	11.61	A	0.9691
1528	6.546	74.7	A	0.9691
1517	6.591	16.85	A	0.9691
1514	6.607	252.6	A	0.9691
1502	6.658	14.51	A	0.9691
1498	6.676	22.49	A	0.9691
1491	6.707	77.22	A	0.9691
1481	6.75	8.405	A	0.9691
1477	6.769	16.32	A	0.9691
1472	6.794	173.2	A	0.9691
1466	6.819	75.75	A	0.9691
1466	6.823	46.54	A	0.9691
1457	6.863	4.503	A	0.9691
1454	6.879	125.3	A	0.9691
1444	6.924	7.219	A	0.9691
1436	6.961	10.73	A	0.9691
1427	7.007	12.64	A	0.9691
1423	7.025	0.774	A	0.9691
1413	7.078	41.28	A	0.9691
1396	7.166	2.821	A	0.9691
1390	7.196	23.75	A	0.9691
1377	7.261	58.91	A	0.9691
1375	7.274	29.75	A	0.9691
1372	7.291	30.62	A	0.9691
1368	7.311	28.92	A	0.9691
1360	7.354	10.46	A	0.9691
1355	7.382	30.43	A	0.9691
1349	7.411	95.46	A	0.9691
1342	7.451	28.29	A	0.9691
1337	7.479	74.26	A	0.9691
1333	7.5	22.58	A	0.9691
1331	7.515	92.28	A	0.9691
1330	7.521	49.37	A	0.9691
1326	7.543	10.41	A	0.9691
1323	7.559	39.86	A	0.9691
1313	7.618	242.6	A	0.9691
1312	7.622	140.4	A	0.9691
1308	7.644	181.2	A	0.9691
1305	7.661	284.7	A	0.9691
1297	7.713	515.7	A	0.9691
1282	7.798	266	A	0.9691
1277	7.831	134	A	0.9691
1273	7.856	45.78	A	0.9691
1267	7.896	15.09	A	0.9691
1265	7.904	919.2	A	0.9691
1258	7.949	1.694	A	0.9691
1256	7.959	36.87	A	0.9691
1253	7.983	25.25	A	0.9691
1244	8.041	76.07	A	0.9691
1240	8.064	252	A	0.9691
1232	8.118	284.9	A	0.9691
1222	8.185	78.42	A	0.9691
1217	8.215	415.8	A	0.9691
1206	8.29	117.3	A	0.9691
1201	8.327	23.74	A	0.9691
1192	8.391	3.211	A	0.9691
1188	8.419	28.18	A	0.9691
1169	8.553	0.3525	A	0.9691
1166	8.573	3.437	A	0.9691
1162	8.603	8.503	A	0.9691
1159	8.628	0.96	A	0.9691
1154	8.666	11.86	A	0.9691
1143	8.753	18.04	A	0.9691
1135	8.808	43.25	A	0.9691
1123	8.903	0.1673	A	0.9691
1117	8.954	12.01	A	0.9691
1113	8.987	48.38	A	0.9691
1103	9.064	4.92	A	0.9691
1096	9.124	1.871	A	0.9691
1088	9.191	1.294	A	0.9794
1082	9.238	11.06	A	0.9691
1071	9.333	15.66	A	0.9794
1067	9.374	1.193	A	0.9794
1065	9.391	5.113	A	0.9794
1061	9.425	18.89	A	0.9794
1053	9.499	62.92	A	0.9794
1037	9.644	51.46	A	0.9794
1027	9.738	6.438	A	0.9794
997.9	10.02	22.35	A	0.9794
996.5	10.04	9.531	A	0.9794
987.8	10.12	0.8006	A	0.9794
939.1	10.65	0.259	A	0.9794
938.6	10.65	3.093	A	0.9794
934.3	10.7	0.001	A	0.9794
932.5	10.72	0.013	A	0.9794
916.8	10.91	0.4051	A	0.9794
908.9	11	0.9825	A	0.9794
908.3	11.01	0.8433	A	0.9794
903.6	11.07	0.0067	A	0.9794
898.9	11.13	2.334	A	0.9794
896.9	11.15	2.712	A	0.9794
895.2	11.17	49.94	A	0.9794
888.6	11.25	0.7165	A	0.9794
866.6	11.54	1.424	A	0.9794
866.1	11.55	2.932	A	0.9794
858.4	11.65	0.3851	A	0.9794
857.2	11.67	7.367	A	0.9794
851.6	11.74	1.148	A	0.9794
837.9	11.93	1.111	A	0.9794
834.8	11.98	34.01	A	0.9794
833.5	12	27.07	A	0.9794
833	12	7.104	A	0.9794
829.3	12.06	0.1243	A	0.9794
807.5	12.38	11.08	A	0.9794
800	12.5	3.641	A	0.9794
793	12.61	2.258	A	0.9794
788.7	12.68	15.61	A	0.9794
781.8	12.79	0.4672	A	0.9794
773.2	12.93	13.78	A	0.9794
769.6	12.99	33.55	A	0.9794
769.1	13	8.131	A	0.9794
766.1	13.05	22.45	A	0.9794
762.2	13.12	23.54	A	0.9794
760.7	13.15	1.697	A	0.9794
747.8	13.37	53.11	A	0.9794
745.9	13.41	4.258	A	0.9794
744.3	13.44	53.39	A	0.9794
743.8	13.44	4.204	A	0.9794
739.5	13.52	1.999	A	0.9794
731.6	13.67	32.09	A	0.9794
728.3	13.73	0.2548	A	0.9794
725.9	13.78	1.138	A	0.9794
722.6	13.84	0.7758	A	0.9794
721.5	13.86	4.213	A	0.9794
720.1	13.89	0.2182	A	0.9794
715.9	13.97	4.544	A	0.9794
712.9	14.03	0.8193	A	0.9794
705.7	14.17	0.0259	A	0.9794
696.6	14.36	0.308	A	0.9794
690	14.49	1.839	A	0.9794
688	14.53	0.9455	A	0.9794
685.4	14.59	2.787	A	0.9794
672.2	14.88	0.684	A	0.9794
670.7	14.91	2.897	A	0.9794
654.3	15.28	1.596	A	0.9794
652	15.34	0.6966	A	0.9794
634.7	15.76	1.845	A	0.9794
633.3	15.79	0.9093	A	0.9794
630.3	15.87	0.6114	A	0.9794
627.9	15.93	5.903	A	0.9794
620.5	16.12	4.784	A	0.9794
614.9	16.26	0.8874	A	0.9794
613.1	16.31	11.53	A	0.9794
610.7	16.37	5.121	A	0.9794
598.3	16.71	0.2423	A	0.9794
593.1	16.86	0.1988	A	0.9794
582.7	17.16	0.066	A	0.9794
581.3	17.2	0.7357	A	0.9794
579.5	17.26	4.879	A	0.9794
575.6	17.37	0.0426	A	0.9794
566.4	17.66	10.06	A	0.9794
553.4	18.07	0.6408	A	0.9794
551.9	18.12	0.2001	A	0.9794
543.3	18.41	0.2205	A	0.9794
535.8	18.66	0.4382	A	0.9794
535.2	18.68	0.4026	A	0.9794
530.3	18.86	0.1876	A	0.9794
523.9	19.09	1.505	A	0.9794
499.2	20.03	1.27	A	0.9794
496.6	20.14	3.889	A	0.9794
493.6	20.26	1.202	A	0.9794
484	20.66	2.075	A	0.9794
482.2	20.74	1.497	A	0.9794
475.2	21.05	20.68	A	0.9794
473	21.14	1.43	A	0.9794
471.2	21.22	1.368	A	0.9794
463.9	21.56	12.35	A	0.9794
462.2	21.64	1.667	A	0.9794
443.1	22.57	2.63	A	0.9794
437.2	22.87	0.5935	A	0.9794
432.6	23.11	9.75	A	0.9794
427.8	23.38	2.329	A	0.9794
403.8	24.76	0.7395	A	0.9794
398.3	25.11	2.295	A	0.9794
362.5	27.59	0.8005	A	0.9794
355.7	28.11	0.2252	A	0.9794
344.8	29	0.6017	A	0.9794
334.9	29.86	0.4474	A	0.9794
330.3	30.27	4.593	A	0.9794
317.6	31.48	4.505	A	0.9794
315.2	31.73	0.8729	A	0.9794
311.8	32.07	25.8	A	0.9794
302.1	33.1	0.5749	A	0.9794
297.8	33.58	0.3498	A	0.9794
290.9	34.38	3.03	A	0.9794
289.9	34.49	12.95	A	0.9794
284	35.21	2.899	A	0.9794
263.3	37.97	0.0258	A	0.9794
249.8	40.03	0.3768	A	0.9794
248.9	40.18	0.1845	A	0.9794
211.8	47.22	0.0919	A	0.9794
204.7	48.84	0.1933	A	0.9794
174.6	57.28	0.1509	A	0.9794
167.8	59.61	1.443	A	0.9794
158.3	63.16	0.1959	A	0.9794
154.5	64.72	0.6108	A	0.9794
146.8	68.13	0.4988	A	0.9794
125.8	79.51	0.4495	A	0.9794
117.9	84.82	0.3177	A	0.9794
111.5	89.65	0.3151	A	0.9794
95.85	104.3	0.0799	A	0.9794
77.81	128.5	0.2595	A	0.9794
73.32	136.4	0.0126	A	0.9794
70.33	142.2	0.1716	A	0.9794
59.79	167.3	0.0398	A	0.9794
42.07	237.7	0.1625	A	0.9794
38.68	258.5	0.01	A	0.9794
24.75	404.1	0.0536	A	0.9794
19.7	507.7	0.0033	A	0.9794
12.6	793.6	0.0056	A	0.9794
6.955	1438	0.0044	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