NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3146	3.178	16.98	A	0.9597
3135	3.19	1.447	A	0.9597
3133	3.192	25.33	A	0.9597
3113	3.212	29.13	A	0.9597
3111	3.214	27.89	A	0.9597
3110	3.216	6.417	A	0.9597
3110	3.216	62.23	A	0.9597
3109	3.217	41.02	A	0.9597
3098	3.228	8.943	A	0.9597
3098	3.228	7.947	A	0.9597
3097	3.229	12.44	A	0.9597
3094	3.232	9.645	A	0.9597
3094	3.232	2.902	A	0.9597
3092	3.234	20.56	A	0.9597
3090	3.236	1.061	A	0.9597
3090	3.237	2.108	A	0.9597
3088	3.238	2.086	A	0.9597
3084	3.243	8.75	A	0.9597
3083	3.243	7.388	A	0.9597
3073	3.254	28.35	A	0.9597
3073	3.254	27.51	A	0.9597
3073	3.254	70.89	A	0.9597
3063	3.265	16.61	A	0.9597
3063	3.265	34.9	A	0.9597
3063	3.265	2.014	A	0.9597
3059	3.269	1.516	A	0.9597
3059	3.269	0.4919	A	0.9597
3059	3.27	0.5895	A	0.9597
1616	6.189	0.0776	A	0.9691
1615	6.191	0.0482	A	0.9691
1615	6.192	0.4	A	0.9691
1612	6.202	0.1033	A	0.9691
1606	6.227	6.959	A	0.9691
1604	6.233	0.6731	A	0.9691
1603	6.24	2.301	A	0.9691
1602	6.244	10.72	A	0.9691
1597	6.26	10.43	A	0.9691
1594	6.274	0.9478	A	0.9691
1590	6.289	0.3291	A	0.9691
1586	6.306	1.638	A	0.9691
1585	6.307	4.903	A	0.9691
1581	6.325	0.9767	A	0.9691
1579	6.332	1.778	A	0.9691
1563	6.397	0.1169	A	0.9691
1559	6.413	13.99	A	0.9691
1542	6.484	17.9	A	0.9691
1538	6.503	1.939	A	0.9691
1518	6.588	1.849	A	0.9691
1509	6.628	8.141	A	0.9691
1495	6.689	22.01	A	0.9691
1495	6.691	0.4629	A	0.9691
1492	6.702	6.585	A	0.9691
1481	6.754	4.18	A	0.9691
1478	6.765	15.71	A	0.9691
1477	6.773	0.0678	A	0.9691
1469	6.807	18.57	A	0.9691
1461	6.845	10.92	A	0.9691
1455	6.872	5.555	A	0.9691
1446	6.917	3.951	A	0.9691
1439	6.95	1.625	A	0.9691
1438	6.953	96.32	A	0.9691
1420	7.041	4.103	A	0.9691
1412	7.083	28.62	A	0.9691
1409	7.096	6.214	A	0.9691
1388	7.205	37.51	A	0.9691
1386	7.214	3.513	A	0.9691
1377	7.261	10.74	A	0.9691
1372	7.291	9.458	A	0.9691
1366	7.321	5.686	A	0.9691
1355	7.382	0.1898	A	0.9691
1350	7.406	2.779	A	0.9691
1342	7.449	2.581	A	0.9691
1341	7.455	5.149	A	0.9691
1338	7.474	1.006	A	0.9691
1334	7.497	2.226	A	0.9691
1334	7.498	0.2562	A	0.9691
1332	7.51	4.105	A	0.9691
1328	7.532	2.325	A	0.9691
1322	7.565	1.004	A	0.9691
1318	7.586	1.552	A	0.9691
1313	7.616	1.634	A	0.9691
1309	7.642	0.588	A	0.9691
1302	7.68	0.5164	A	0.9691
1299	7.699	1.096	A	0.9691
1284	7.788	1.966	A	0.9691
1278	7.827	0.1913	A	0.9691
1276	7.836	0.5747	A	0.9691
1271	7.865	2.039	A	0.9691
1266	7.899	0.5964	A	0.9691
1262	7.924	1.083	A	0.9691
1254	7.976	3.551	A	0.9691
1251	7.992	0.927	A	0.9691
1244	8.037	6.886	A	0.9691
1242	8.048	5.137	A	0.9691
1239	8.073	2.067	A	0.9691
1234	8.104	5.616	A	0.9691
1219	8.205	2.56	A	0.9691
1213	8.241	2.742	A	0.9691
1196	8.361	0.0796	A	0.9691
1195	8.369	0.0884	A	0.9691
1184	8.446	4.376	A	0.9691
1175	8.507	1.901	A	0.9691
1172	8.533	0.8327	A	0.9691
1170	8.549	4.261	A	0.9691
1167	8.572	0.4459	A	0.9691
1156	8.647	0.1667	A	0.9691
1144	8.74	0.4269	A	0.9691
1136	8.8	0.7462	A	0.9691
1125	8.888	1.602	A	0.9691
1118	8.948	3.334	A	0.9691
1112	8.991	1.219	A	0.9691
1107	9.031	1.471	A	0.9691
1098	9.105	0.4674	A	0.9691
1091	9.166	1.337	A	0.9691
1086	9.206	0.3208	A	0.9794
1085	9.214	0.208	A	0.9691
1074	9.309	2.366	A	0.9794
1069	9.355	7.553	A	0.9794
1067	9.375	0.9688	A	0.9794
1062	9.42	5.586	A	0.9794
1049	9.535	0.3466	A	0.9794
1032	9.694	0.2316	A	0.9794
1008	9.924	0.1633	A	0.9794
1006	9.941	1.31	A	0.9794
997.2	10.03	1.144	A	0.9794
991.1	10.09	0.0168	A	0.9794
958.6	10.43	0.0044	A	0.9794
956.7	10.45	0.0008	A	0.9794
955.6	10.46	0.0065	A	0.9794
945.2	10.58	0.3365	A	0.9794
941.2	10.63	0.4952	A	0.9794
940.2	10.64	0.2254	A	0.9794
939.8	10.64	0.2635	A	0.9794
920.1	10.87	0.6702	A	0.9794
915.8	10.92	0.0247	A	0.9794
913.7	10.94	0.6769	A	0.9794
906.6	11.03	0.0793	A	0.9794
904.9	11.05	1.061	A	0.9794
898.7	11.13	1.028	A	0.9794
883.4	11.32	0.7036	A	0.9794
874.5	11.44	0.0721	A	0.9794
872	11.47	1.355	A	0.9794
863.5	11.58	0.4632	A	0.9794
859.5	11.63	0.4334	A	0.9794
852.2	11.73	0.4448	A	0.9794
848.8	11.78	0.0078	A	0.9794
843.2	11.86	0.1271	A	0.9794
838.5	11.93	0.2531	A	0.9794
825	12.12	35.74	A	0.9794
820	12.2	2.027	A	0.9794
818.2	12.22	0.0939	A	0.9794
811.9	12.32	2.267	A	0.9794
810.3	12.34	1.673	A	0.9794
801.4	12.48	6.386	A	0.9794
799	12.52	4.942	A	0.9794
798.4	12.53	6.428	A	0.9794
789.8	12.66	33.07	A	0.9794
787	12.71	54.55	A	0.9794
784.8	12.74	0.2315	A	0.9794
776.8	12.87	0.2886	A	0.9794
767.6	13.03	1.331	A	0.9794
756.7	13.22	2.788	A	0.9794
754.4	13.26	4.263	A	0.9794
753.3	13.28	82.58	A	0.9794
752.2	13.29	29.31	A	0.9794
749.9	13.33	43.97	A	0.9794
744.2	13.44	0.3145	A	0.9794
738.9	13.53	1.29	A	0.9794
737.6	13.56	1.025	A	0.9794
735	13.61	0.5076	A	0.9794
729.1	13.72	3.517	A	0.9794
714	14.01	2.135	A	0.9794
708.2	14.12	4.783	A	0.9794
705.6	14.17	0.3762	A	0.9794
701.7	14.25	4.259	A	0.9794
697.7	14.33	1.222	A	0.9794
695.9	14.37	1.784	A	0.9794
687.1	14.55	0.4095	A	0.9794
684.9	14.6	0.7929	A	0.9794
663.3	15.08	2.174	A	0.9794
662.1	15.1	0.8391	A	0.9794
657	15.22	0.1979	A	0.9794
650	15.39	0.0282	A	0.9794
648	15.43	0.3131	A	0.9794
630.8	15.85	19.98	A	0.9794
628.7	15.91	1.234	A	0.9794
627.5	15.94	4.487	A	0.9794
617.9	16.18	3.576	A	0.9794
613.7	16.3	1.937	A	0.9794
609.2	16.41	0.9973	A	0.9794
607.5	16.46	2.449	A	0.9794
601.6	16.62	0.1249	A	0.9794
594.9	16.81	0.8134	A	0.9794
586.2	17.06	1.081	A	0.9794
578.7	17.28	0.9891	A	0.9794
576.4	17.35	15.17	A	0.9794
559.5	17.87	0.0558	A	0.9794
553.1	18.08	1.147	A	0.9794
549.9	18.19	0.1512	A	0.9794
546.5	18.3	4.291	A	0.9794
540.2	18.51	0.3318	A	0.9794
533	18.76	0.3349	A	0.9794
527.2	18.97	0.0277	A	0.9794
512.8	19.5	1.059	A	0.9794
508.3	19.67	0.3319	A	0.9794
498.2	20.07	0.7453	A	0.9794
489.8	20.42	0.0205	A	0.9794
480.6	20.81	0.3775	A	0.9794
472.4	21.17	8.855	A	0.9794
467.1	21.41	0.4952	A	0.9794
463.5	21.57	1.609	A	0.9794
459.4	21.77	0.1997	A	0.9794
456.1	21.93	3.005	A	0.9794
446.8	22.38	1.123	A	0.9794
443.8	22.53	3.413	A	0.9794
429.7	23.27	0.607	A	0.9794
420	23.81	0.8747	A	0.9794
418.8	23.88	0.2445	A	0.9794
404.5	24.72	0.0834	A	0.9794
394.5	25.35	0.8991	A	0.9794
382.4	26.15	0.0197	A	0.9794
376.2	26.58	0.1278	A	0.9794
355.5	28.13	0.0131	A	0.9794
338.8	29.52	0.5611	A	0.9794
336.2	29.74	0.2509	A	0.9794
335.1	29.85	0.9558	A	0.9794
329.2	30.37	0.1162	A	0.9794
306.3	32.65	0.4071	A	0.9794
299.9	33.34	0.2226	A	0.9794
299.8	33.35	0.0965	A	0.9794
296.2	33.77	0.2101	A	0.9794
292.7	34.16	0.0399	A	0.9794
271.4	36.85	0.0443	A	0.9794
259	38.62	0.0209	A	0.9794
251.6	39.74	0.5961	A	0.9794
248.6	40.22	0.3306	A	0.9794
217.6	45.96	0.0192	A	0.9794
179.1	55.83	0.036	A	0.9794
171.2	58.41	0.5119	A	0.9794
161.6	61.9	0.0432	A	0.9794
150.3	66.55	0.1609	A	0.9794
147.1	67.98	0.198	A	0.9794
139.3	71.81	0.0718	A	0.9794
130.6	76.57	0.0677	A	0.9794
124.6	80.24	0.069	A	0.9794
112.3	89.07	0.8028	A	0.9794
106.2	94.17	0.4503	A	0.9794
83.61	119.6	1.216	A	0.9794
72.66	137.6	0.017	A	0.9794
71.47	139.9	0.0077	A	0.9794
63.74	156.9	0.0801	A	0.9794
51.19	195.3	0.0582	A	0.9794
49	204.1	0.1741	A	0.9794
29.54	338.5	0.0005	A	0.9794
22.86	437.5	0.015	A	0.9794
10.31	969.7	0.0154	A	0.9794
10.02	998.5	0.004	A	0.9794
3.826	2614	0.0011	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