NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3128	3.197	6.559	A	0.9597
3122	3.203	33.66	A	0.9597
3121	3.204	34.53	A	0.9597
3108	3.218	1.477	A	0.9597
3103	3.223	46.28	A	0.9597
3101	3.225	49.27	A	0.9597
3097	3.229	81.34	A	0.9597
3096	3.23	145.4	A	0.9597
3091	3.236	8.456	A	0.9597
3088	3.238	7.712	A	0.9597
3088	3.239	5.658	A	0.9597
3084	3.242	2.023	A	0.9597
3083	3.244	25.44	A	0.9597
3081	3.245	9.823	A	0.9597
3080	3.247	7.013	A	0.9597
3078	3.249	10.75	A	0.9597
3077	3.25	4.247	A	0.9597
3076	3.251	6.726	A	0.9597
3063	3.265	62.83	A	0.9597
3059	3.269	55.43	A	0.9597
3058	3.27	81.64	A	0.9597
3046	3.283	8.105	A	0.9597
3045	3.284	62.36	A	0.9597
3044	3.285	131.1	A	0.9597
3043	3.286	46.78	A	0.9597
3043	3.287	17.47	A	0.9597
3042	3.287	43.41	A	0.9597
3041	3.288	12.66	A	0.9597
1612	6.205	0.1161	A	0.9691
1605	6.232	47.79	A	0.9691
1603	6.237	2.616	A	0.9691
1597	6.261	0.4717	A	0.9691
1591	6.287	352.5	A	0.9691
1587	6.3	122.7	A	0.9691
1585	6.308	216.3	A	0.9691
1578	6.337	89.17	A	0.9691
1576	6.346	21.36	A	0.9691
1573	6.356	177.1	A	0.9691
1568	6.376	387.7	A	0.9691
1565	6.389	206.6	A	0.9691
1562	6.404	1423	A	0.9691
1558	6.42	1787	A	0.9691
1552	6.442	150.9	A	0.9691
1538	6.502	834.2	A	0.9691
1524	6.561	58.47	A	0.9691
1511	6.62	59.21	A	0.9691
1503	6.654	3.495	A	0.9691
1500	6.668	152	A	0.9691
1493	6.698	18.34	A	0.9691
1487	6.723	71.24	A	0.9691
1484	6.739	285.7	A	0.9691
1475	6.778	99.21	A	0.9691
1470	6.803	24.34	A	0.9691
1466	6.822	152.3	A	0.9691
1460	6.849	69.67	A	0.9691
1454	6.878	19.95	A	0.9691
1449	6.9	21.92	A	0.9691
1438	6.953	5.547	A	0.9691
1437	6.958	40.99	A	0.9691
1433	6.977	250.7	A	0.9691
1427	7.006	888.9	A	0.9691
1418	7.055	8.84	A	0.9691
1406	7.115	57.87	A	0.9691
1392	7.184	5.611	A	0.9691
1383	7.23	85.14	A	0.9691
1380	7.246	46.62	A	0.9691
1377	7.261	0.3535	A	0.9691
1363	7.339	160.5	A	0.9691
1357	7.371	112.9	A	0.9691
1354	7.386	206.8	A	0.9691
1344	7.443	415.3	A	0.9691
1338	7.476	65.32	A	0.9691
1336	7.488	40.95	A	0.9691
1331	7.514	55.21	A	0.9691
1325	7.547	147.6	A	0.9691
1321	7.569	22.55	A	0.9691
1321	7.572	139.5	A	0.9691
1316	7.599	27.87	A	0.9691
1315	7.607	75.4	A	0.9691
1313	7.615	75.54	A	0.9691
1304	7.666	62.88	A	0.9691
1301	7.684	191.6	A	0.9691
1298	7.706	60.84	A	0.9691
1293	7.732	644	A	0.9691
1287	7.769	3.345	A	0.9691
1280	7.814	126.3	A	0.9691
1265	7.905	847.2	A	0.9691
1260	7.934	67.86	A	0.9691
1254	7.973	2.08	A	0.9691
1249	8.009	2564	A	0.9691
1238	8.076	193.7	A	0.9691
1235	8.097	58.17	A	0.9691
1232	8.115	1246	A	0.9691
1227	8.153	331.1	A	0.9691
1213	8.244	156.1	A	0.9691
1210	8.266	18.4	A	0.9691
1207	8.282	34.7	A	0.9691
1196	8.361	101.7	A	0.9691
1186	8.433	61.48	A	0.9691
1176	8.506	128	A	0.9691
1174	8.52	156.1	A	0.9691
1170	8.545	22.85	A	0.9691
1162	8.606	28.3	A	0.9691
1159	8.628	2.274	A	0.9691
1158	8.632	179.1	A	0.9691
1141	8.762	13.43	A	0.9691
1128	8.869	5.417	A	0.9691
1122	8.912	51.67	A	0.9691
1114	8.976	168.3	A	0.9691
1108	9.028	8.826	A	0.9691
1105	9.05	91.62	A	0.9691
1101	9.085	11.94	A	0.9691
1100	9.095	63.09	A	0.9691
1093	9.148	1.154	A	0.9691
1090	9.173	8.46	A	0.9691
1079	9.265	1.479	A	0.9794
1069	9.352	56.61	A	0.9794
1065	9.385	10.76	A	0.9794
1060	9.432	117.9	A	0.9794
1054	9.485	30.88	A	0.9794
1034	9.671	41.47	A	0.9794
1029	9.716	42.39	A	0.9794
999.4	10.01	3.641	A	0.9794
998.5	10.01	87.15	A	0.9794
994.4	10.06	104.4	A	0.9794
987.8	10.12	9.539	A	0.9794
942.4	10.61	0.0345	A	0.9794
933.3	10.71	0.0251	A	0.9794
930.3	10.75	0.0847	A	0.9794
927.6	10.78	0.289	A	0.9794
919.1	10.88	1.159	A	0.9794
918.3	10.89	0.8485	A	0.9794
908.9	11	0.5615	A	0.9794
908.3	11.01	1.599	A	0.9794
906.8	11.03	0.2803	A	0.9794
899.7	11.11	18.74	A	0.9794
889.5	11.24	1.756	A	0.9794
887.8	11.26	27.86	A	0.9794
885.6	11.29	0.1908	A	0.9794
860.7	11.62	20.45	A	0.9794
852.3	11.73	2.836	A	0.9794
846.3	11.82	5.771	A	0.9794
844.3	11.84	14.52	A	0.9794
843.5	11.86	36.64	A	0.9794
838.2	11.93	4.646	A	0.9794
838.1	11.93	6.778	A	0.9794
832.2	12.02	6.383	A	0.9794
827.9	12.08	1.109	A	0.9794
820.4	12.19	6.992	A	0.9794
818.8	12.21	1.09	A	0.9794
808	12.38	20.08	A	0.9794
807.6	12.38	37.53	A	0.9794
792.1	12.62	7.606	A	0.9794
789.4	12.67	6.659	A	0.9794
786.3	12.72	3.384	A	0.9794
783.3	12.77	10.98	A	0.9794
782.1	12.79	16.04	A	0.9794
771.1	12.97	1.886	A	0.9794
769.2	13	60.33	A	0.9794
768.1	13.02	17.03	A	0.9794
760.5	13.15	8.988	A	0.9794
749.9	13.34	21.24	A	0.9794
744.7	13.43	9.676	A	0.9794
742.4	13.47	64.84	A	0.9794
740.5	13.5	47.06	A	0.9794
733.1	13.64	3.059	A	0.9794
730.4	13.69	6.513	A	0.9794
728.4	13.73	15.84	A	0.9794
725	13.79	0.8911	A	0.9794
722.3	13.85	4.23	A	0.9794
720	13.89	0.5779	A	0.9794
714.3	14	2.743	A	0.9794
708.8	14.11	14.27	A	0.9794
704.4	14.2	12.35	A	0.9794
703.2	14.22	9.395	A	0.9794
693.4	14.42	1.817	A	0.9794
684.2	14.62	2.764	A	0.9794
681.3	14.68	6.754	A	0.9794
672.1	14.88	0.6382	A	0.9794
668.1	14.97	0.822	A	0.9794
666.2	15.01	1.66	A	0.9794
661.8	15.11	16.11	A	0.9794
644.7	15.51	0.7793	A	0.9794
640	15.62	19.28	A	0.9794
630	15.87	9.178	A	0.9794
624.4	16.01	2.504	A	0.9794
619.1	16.15	9.08	A	0.9794
615.4	16.25	0.1972	A	0.9794
614	16.29	0.0477	A	0.9794
611.5	16.35	9.55	A	0.9794
607.4	16.46	1.239	A	0.9794
599.1	16.69	6.581	A	0.9794
587.4	17.02	2.364	A	0.9794
578.3	17.29	1.121	A	0.9794
573.2	17.45	28.84	A	0.9794
558.1	17.92	0.1875	A	0.9794
556.5	17.97	0.0446	A	0.9794
551.8	18.12	1.763	A	0.9794
550.7	18.16	0.3514	A	0.9794
540.6	18.5	0.2649	A	0.9794
540	18.52	1.055	A	0.9794
532.9	18.76	0.7314	A	0.9794
527.8	18.95	9.475	A	0.9794
517.5	19.32	0.0449	A	0.9794
509.1	19.64	21.52	A	0.9794
501.1	19.95	0.2595	A	0.9794
488.8	20.46	18.41	A	0.9794
487.9	20.5	0.3581	A	0.9794
474.9	21.06	3.997	A	0.9794
468.1	21.36	4.233	A	0.9794
463.3	21.59	0.8438	A	0.9794
448.2	22.31	0.2973	A	0.9794
441.7	22.64	1.623	A	0.9794
438.2	22.82	14.8	A	0.9794
433	23.09	3.182	A	0.9794
424.6	23.55	18.76	A	0.9794
416.1	24.03	0.1988	A	0.9794
412.4	24.25	4.373	A	0.9794
401.6	24.9	4.131	A	0.9794
390.8	25.59	0.5989	A	0.9794
386.9	25.84	3.292	A	0.9794
381.5	26.21	1.049	A	0.9794
363.1	27.54	0.332	A	0.9794
343.6	29.11	9.653	A	0.9794
331.2	30.19	9.204	A	0.9794
325.9	30.68	0.0811	A	0.9794
318.2	31.42	0.9447	A	0.9794
310.4	32.22	0.2054	A	0.9794
295.1	33.89	0.8988	A	0.9794
291.1	34.36	0.4605	A	0.9794
276.4	36.17	0.419	A	0.9794
271.7	36.81	5.742	A	0.9794
266.7	37.49	0.2493	A	0.9794
258	38.75	14.39	A	0.9794
241.4	41.43	0.4409	A	0.9794
222.5	44.95	1.677	A	0.9794
196.7	50.85	2.002	A	0.9794
188.9	52.94	0.2021	A	0.9794
185.2	53.99	1.554	A	0.9794
171.6	58.26	0.2195	A	0.9794
147.4	67.82	0.4306	A	0.9794
143.7	69.58	1.19	A	0.9794
133.1	75.15	0.1747	A	0.9794
130	76.9	0.001	A	0.9794
123.4	81.01	0.6726	A	0.9794
114.9	87.03	0.4773	A	0.9794
110.4	90.59	0.0986	A	0.9794
93.34	107.1	0.1953	A	0.9794
76.95	130	0.0853	A	0.9794
70.61	141.6	0.1723	A	0.9794
57.35	174.4	0.2001	A	0.9794
53.8	185.9	0.1663	A	0.9794
50.66	197.4	0.1175	A	0.9794
39.55	252.8	0.0537	A	0.9794
17.59	568.6	0.0047	A	0.9794
15.19	658.1	0.0043	A	0.9794
8.43	1186	0.0023	A	0.9794
8.389	1192	0.0176	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