NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3149	3.176	0.0011	A	0.9597
3149	3.176	28.55	A	0.9597
3143	3.182	1.327	A	0.9597
3132	3.193	3.7	A	0.9597
3131	3.194	26.48	A	0.9597
3130	3.195	0.2153	A	0.9597
3122	3.203	26.96	A	0.9597
3122	3.203	28.83	A	0.9597
3120	3.205	1.312	A	0.9597
3114	3.211	1.867	A	0.9597
3113	3.212	0.0342	A	0.9597
3111	3.214	5.048	A	0.9597
3109	3.216	1.784	A	0.9597
3107	3.219	0.0232	A	0.9597
3107	3.219	26.11	A	0.9597
3104	3.221	1.101	A	0.9597
3104	3.221	16.32	A	0.9597
3098	3.228	10.36	A	0.9597
3098	3.228	9.948	A	0.9597
3094	3.232	1.651	A	0.9597
3094	3.232	7.887	A	0.9597
3092	3.234	6.425	A	0.9597
3090	3.236	0.1297	A	0.9597
3090	3.237	0.1118	A	0.9597
3089	3.237	7.693	A	0.9597
3089	3.237	0.1407	A	0.9597
3083	3.243	0.0335	A	0.9597
3083	3.243	0.3028	A	0.9597
3079	3.248	0.1482	A	0.9597
3079	3.248	0.057	A	0.9597
1600	6.251	60.9	A	0.9691
1600	6.252	3.17	A	0.9691
1597	6.263	194.1	A	0.9691
1593	6.279	725.7	A	0.9691
1581	6.325	203.2	A	0.9691
1580	6.329	131.2	A	0.9691
1571	6.367	123.6	A	0.9691
1569	6.372	209.5	A	0.9691
1564	6.395	610.5	A	0.9691
1560	6.409	19.96	A	0.9691
1558	6.419	158.6	A	0.9691
1549	6.455	2117	A	0.9691
1545	6.471	17.83	A	0.9691
1542	6.483	28.46	A	0.9691
1528	6.545	339.7	A	0.9691
1521	6.575	57.39	A	0.9691
1515	6.602	104.5	A	0.9691
1514	6.603	242.9	A	0.9691
1502	6.656	81.96	A	0.9691
1501	6.664	31.25	A	0.9691
1493	6.699	45.54	A	0.9691
1487	6.723	288	A	0.9691
1486	6.731	200	A	0.9691
1465	6.824	198.1	A	0.9691
1462	6.84	12.95	A	0.9691
1458	6.858	111.4	A	0.9691
1454	6.877	16.26	A	0.9691
1453	6.881	121.8	A	0.9691
1450	6.896	22.1	A	0.9691
1444	6.924	142	A	0.9691
1440	6.945	41.33	A	0.9691
1435	6.967	0.2606	A	0.9691
1433	6.978	18.37	A	0.9691
1427	7.008	22.66	A	0.9691
1415	7.069	20.58	A	0.9691
1411	7.09	123.7	A	0.9691
1408	7.105	86.7	A	0.9691
1403	7.126	6.113	A	0.9691
1375	7.273	6.475	A	0.9691
1362	7.343	53.48	A	0.9691
1360	7.351	203.5	A	0.9691
1360	7.355	46.27	A	0.9691
1355	7.378	309.5	A	0.9691
1342	7.452	11.61	A	0.9691
1337	7.481	51.55	A	0.9691
1335	7.493	26.98	A	0.9691
1329	7.526	97.65	A	0.9691
1326	7.542	359.7	A	0.9691
1325	7.549	6.869	A	0.9691
1323	7.558	47.67	A	0.9691
1320	7.578	985.9	A	0.9691
1317	7.592	0.016	A	0.9691
1313	7.616	67.5	A	0.9691
1311	7.629	3.521	A	0.9691
1300	7.694	1.877	A	0.9691
1295	7.724	68.45	A	0.9691
1287	7.769	169.6	A	0.9691
1284	7.79	714.1	A	0.9691
1275	7.846	141.6	A	0.9691
1268	7.887	381.2	A	0.9691
1259	7.941	119	A	0.9691
1253	7.98	520.7	A	0.9691
1248	8.011	1063	A	0.9691
1241	8.057	597.9	A	0.9691
1236	8.089	264.3	A	0.9691
1229	8.136	763.9	A	0.9691
1223	8.175	0.412	A	0.9691
1220	8.194	550.7	A	0.9691
1217	8.214	144.9	A	0.9691
1213	8.241	115.7	A	0.9691
1199	8.34	165.9	A	0.9691
1194	8.375	8.407	A	0.9691
1184	8.444	51.15	A	0.9691
1181	8.466	0.0764	A	0.9691
1176	8.507	86.26	A	0.9691
1157	8.643	65	A	0.9691
1155	8.659	11.26	A	0.9691
1146	8.728	219.9	A	0.9691
1131	8.841	45.14	A	0.9691
1131	8.842	9.479	A	0.9691
1117	8.955	131.1	A	0.9691
1113	8.982	83.06	A	0.9691
1104	9.059	98.31	A	0.9691
1103	9.07	36.32	A	0.9691
1101	9.083	13.07	A	0.9691
1096	9.122	3.833	A	0.9691
1095	9.129	254.8	A	0.9691
1080	9.26	169.1	A	0.9794
1074	9.309	53.45	A	0.9794
1070	9.347	42.12	A	0.9794
1063	9.41	13.19	A	0.9794
1062	9.415	11.29	A	0.9794
1050	9.525	0.7993	A	0.9794
1049	9.53	26.95	A	0.9794
1021	9.793	0.2909	A	0.9794
998	10.02	2.378	A	0.9794
996.6	10.03	3.026	A	0.9794
990.1	10.1	1.431	A	0.9794
988	10.12	0.46	A	0.9794
988	10.12	0.0757	A	0.9794
981.3	10.19	0.5513	A	0.9794
981.3	10.19	0.0015	A	0.9794
981.1	10.19	0.0164	A	0.9794
975.9	10.25	16.09	A	0.9794
975.8	10.25	135.5	A	0.9794
971.5	10.29	3.646	A	0.9794
970.5	10.3	27.8	A	0.9794
943.8	10.6	0.002	A	0.9794
943.7	10.6	1.004	A	0.9794
933.5	10.71	0.0954	A	0.9794
933.2	10.72	0.2656	A	0.9794
910.4	10.98	0.1041	A	0.9794
902	11.09	3.802	A	0.9794
894.4	11.18	0.1058	A	0.9794
889.7	11.24	110.6	A	0.9794
878.3	11.39	13.82	A	0.9794
875.6	11.42	92.65	A	0.9794
866.2	11.54	6.394	A	0.9794
865	11.56	0.7597	A	0.9794
863.9	11.58	0.9184	A	0.9794
863	11.59	1.353	A	0.9794
857.4	11.66	6.819	A	0.9794
844.9	11.84	1.476	A	0.9794
844.2	11.85	30.14	A	0.9794
839.3	11.91	0.2825	A	0.9794
832.4	12.01	9.64	A	0.9794
824.6	12.13	9.546	A	0.9794
819.2	12.21	3.454	A	0.9794
815.5	12.26	2.715	A	0.9794
799.1	12.51	0.3791	A	0.9794
785.4	12.73	77.54	A	0.9794
775.1	12.9	54.17	A	0.9794
774.7	12.91	2.598	A	0.9794
767.3	13.03	0.1823	A	0.9794
767.1	13.04	48.81	A	0.9794
761.2	13.14	82.09	A	0.9794
761.1	13.14	7.455	A	0.9794
757.6	13.2	0.4203	A	0.9794
756.9	13.21	1.712	A	0.9794
749.2	13.35	193.1	A	0.9794
730.1	13.7	0.3267	A	0.9794
726.2	13.77	15.29	A	0.9794
724.4	13.8	2.63	A	0.9794
721.5	13.86	20.7	A	0.9794
720.8	13.87	4.513	A	0.9794
717.1	13.95	0.0051	A	0.9794
706.4	14.16	13.83	A	0.9794
702.6	14.23	1.681	A	0.9794
702.3	14.24	57.83	A	0.9794
701.5	14.25	23.42	A	0.9794
700.5	14.28	2.028	A	0.9794
695.1	14.39	27.42	A	0.9794
685.1	14.6	2.428	A	0.9794
682.9	14.64	0.4081	A	0.9794
675.8	14.8	14.2	A	0.9794
667.3	14.99	54.89	A	0.9794
655.8	15.25	0.3939	A	0.9794
646.3	15.47	3.403	A	0.9794
635.7	15.73	18.82	A	0.9794
627.7	15.93	1.174	A	0.9794
625.5	15.99	0.1918	A	0.9794
619	16.15	1.907	A	0.9794
613.6	16.3	0.02	A	0.9794
610.2	16.39	6.647	A	0.9794
602.8	16.59	33.97	A	0.9794
602.5	16.6	10.93	A	0.9794
593.4	16.85	0.2402	A	0.9794
587	17.03	11.03	A	0.9794
567	17.64	20.29	A	0.9794
558.6	17.9	40.76	A	0.9794
550.2	18.18	0.0319	A	0.9794
540.6	18.5	0.2729	A	0.9794
540.1	18.52	0.7479	A	0.9794
535.7	18.67	3.143	A	0.9794
530	18.87	0.6376	A	0.9794
527.1	18.97	11.24	A	0.9794
522.9	19.12	2.246	A	0.9794
522.1	19.15	2.666	A	0.9794
500.4	19.98	4.694	A	0.9794
484.3	20.65	0.0619	A	0.9794
481.3	20.78	0.0233	A	0.9794
480.9	20.79	0.0885	A	0.9794
460.2	21.73	0.2605	A	0.9794
459.7	21.75	0.7599	A	0.9794
454.6	22	6.307	A	0.9794
436	22.93	0.0159	A	0.9794
432.7	23.11	0.352	A	0.9794
429	23.31	2.017	A	0.9794
422.7	23.66	1.243	A	0.9794
420.7	23.77	5.936	A	0.9794
417.5	23.95	31.65	A	0.9794
405.7	24.65	1.569	A	0.9794
403.6	24.78	1.261	A	0.9794
401.2	24.93	7.707	A	0.9794
400.1	24.99	12.35	A	0.9794
387.2	25.83	84.66	A	0.9794
384	26.04	6.589	A	0.9794
376.8	26.54	4.032	A	0.9794
352.9	28.34	0.0187	A	0.9794
335.9	29.77	6.934	A	0.9794
315.9	31.65	7.69	A	0.9794
312.4	32.01	3.112	A	0.9794
296.5	33.73	0.4107	A	0.9794
286.1	34.96	1.532	A	0.9794
283.2	35.31	4.171	A	0.9794
273.2	36.6	24.35	A	0.9794
265.5	37.66	7.338	A	0.9794
262.7	38.07	0.0016	A	0.9794
231.7	43.16	0.0107	A	0.9794
199.6	50.1	20.96	A	0.9794
196.9	50.8	2.752	A	0.9794
195.9	51.06	2.986	A	0.9794
184.3	54.27	1.243	A	0.9794
157.9	63.32	0.2797	A	0.9794
152	65.81	2.164	A	0.9794
138.3	72.28	1.311	A	0.9794
138.1	72.4	44.31	A	0.9794
130.3	76.73	2.287	A	0.9794
129.9	77	6.533	A	0.9794
120.3	83.14	2.127	A	0.9794
109.6	91.26	0.1983	A	0.9794
100.8	99.18	0.5564	A	0.9794
82.42	121.3	2.559	A	0.9794
73.91	135.3	0.2562	A	0.9794
70.49	141.9	0.0022	A	0.9794
69.51	143.9	0.5998	A	0.9794
50.31	198.8	0.3995	A	0.9794
48.1	207.9	0.0417	A	0.9794
35.9	278.5	2.208	A	0.9794
34.47	290.1	0.351	A	0.9794
21.08	474.4	0.797	A	0.9794
11.99	834	0.0602	A	0.9794
8.937	1119	0.0239	A	0.9794
7.991	1251	0.0469	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