NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.191	17.18	A	0.9597
3126	3.199	12.5	A	0.9597
3123	3.202	32.25	A	0.9597
3101	3.224	90.81	A	0.9597
3100	3.226	138.9	A	0.9597
3097	3.229	140.7	A	0.9597
3094	3.232	17.05	A	0.9597
3093	3.234	16.02	A	0.9597
3091	3.235	4.42	A	0.9597
3091	3.235	5.261	A	0.9597
3089	3.237	9.011	A	0.9597
3085	3.241	33.34	A	0.9597
3081	3.245	7.296	A	0.9597
3080	3.246	13.56	A	0.9597
3079	3.248	16.86	A	0.9597
3077	3.25	4.889	A	0.9597
3069	3.258	7.098	A	0.9597
3067	3.26	7.597	A	0.9597
3063	3.265	45.93	A	0.9597
3062	3.265	36.06	A	0.9597
3060	3.268	57.48	A	0.9597
3059	3.269	87.49	A	0.9597
3057	3.272	80.77	A	0.9597
3046	3.283	3.931	A	0.9597
3044	3.285	19.55	A	0.9597
3043	3.286	43.84	A	0.9597
3042	3.287	16.36	A	0.9597
3040	3.289	16.98	A	0.9597
1613	6.201	1.192	A	0.9691
1610	6.212	15.14	A	0.9691
1607	6.223	0.8205	A	0.9691
1605	6.231	41.58	A	0.9691
1600	6.25	25.45	A	0.9691
1596	6.267	33.04	A	0.9691
1588	6.296	728	A	0.9691
1579	6.332	900.6	A	0.9691
1577	6.34	411.8	A	0.9691
1574	6.353	121	A	0.9691
1574	6.355	28.62	A	0.9691
1563	6.399	657.1	A	0.9691
1556	6.428	223.9	A	0.9691
1549	6.457	82.41	A	0.9691
1539	6.498	1279	A	0.9691
1532	6.528	285	A	0.9691
1528	6.546	30.81	A	0.9691
1520	6.581	36.16	A	0.9691
1511	6.62	67.06	A	0.9691
1507	6.636	155.7	A	0.9691
1496	6.684	66.68	A	0.9691
1493	6.697	32.8	A	0.9691
1489	6.714	3.899	A	0.9691
1481	6.752	93.56	A	0.9691
1471	6.798	28.18	A	0.9691
1469	6.808	2.537	A	0.9691
1465	6.826	62.5	A	0.9691
1459	6.852	64.38	A	0.9691
1451	6.891	1.819	A	0.9691
1444	6.925	158.6	A	0.9691
1443	6.931	320.5	A	0.9691
1436	6.965	427.9	A	0.9691
1433	6.979	110.9	A	0.9691
1422	7.033	99.36	A	0.9691
1407	7.105	35.76	A	0.9691
1402	7.132	47.97	A	0.9691
1384	7.225	89.5	A	0.9691
1374	7.277	8.756	A	0.9691
1371	7.294	139.7	A	0.9691
1366	7.321	29.99	A	0.9691
1363	7.339	5.721	A	0.9691
1355	7.381	77.49	A	0.9691
1345	7.435	112.8	A	0.9691
1340	7.465	45.53	A	0.9691
1335	7.489	315.7	A	0.9691
1334	7.497	86.18	A	0.9691
1329	7.524	98.56	A	0.9691
1326	7.544	75.39	A	0.9691
1324	7.552	165.5	A	0.9691
1318	7.585	24.25	A	0.9691
1316	7.601	188.1	A	0.9691
1311	7.628	174.3	A	0.9691
1308	7.644	487.5	A	0.9691
1295	7.72	892.6	A	0.9691
1295	7.725	38.72	A	0.9691
1288	7.766	1098	A	0.9691
1287	7.769	103	A	0.9691
1272	7.859	19.18	A	0.9691
1271	7.867	84.18	A	0.9691
1267	7.891	702.2	A	0.9691
1263	7.916	124.7	A	0.9691
1254	7.974	80.33	A	0.9691
1251	7.996	495	A	0.9691
1240	8.065	33.16	A	0.9691
1237	8.084	114	A	0.9691
1233	8.112	88.83	A	0.9691
1231	8.12	51.82	A	0.9691
1224	8.17	819.1	A	0.9691
1217	8.217	1281	A	0.9691
1205	8.297	342.6	A	0.9691
1191	8.395	2.202	A	0.9691
1186	8.432	14.7	A	0.9691
1180	8.476	75.14	A	0.9691
1170	8.545	50.93	A	0.9691
1166	8.575	5.95	A	0.9691
1161	8.614	23.33	A	0.9691
1160	8.618	58.93	A	0.9691
1152	8.682	6.733	A	0.9691
1138	8.785	9.29	A	0.9691
1126	8.883	7.545	A	0.9691
1122	8.914	6.016	A	0.9691
1118	8.943	3.23	A	0.9691
1106	9.04	20.82	A	0.9691
1101	9.081	6.063	A	0.9691
1093	9.151	12.45	A	0.9691
1087	9.204	2.186	A	0.9794
1079	9.272	3.522	A	0.9794
1070	9.344	55.4	A	0.9794
1065	9.387	11.24	A	0.9794
1061	9.422	26.38	A	0.9794
1055	9.477	95.82	A	0.9794
1054	9.485	33.39	A	0.9794
1038	9.63	55.88	A	0.9794
1031	9.701	11.25	A	0.9794
998.1	10.02	11.31	A	0.9794
996.9	10.03	31.71	A	0.9794
993.4	10.07	92.96	A	0.9794
987.9	10.12	4.435	A	0.9794
941.7	10.62	0.0216	A	0.9794
939.4	10.65	5.877	A	0.9794
934.8	10.7	0.022	A	0.9794
933.8	10.71	0.0005	A	0.9794
931.5	10.74	0.0142	A	0.9794
911.3	10.97	1.067	A	0.9794
907.9	11.01	1.818	A	0.9794
903.2	11.07	0.0302	A	0.9794
897.9	11.14	1.24	A	0.9794
894.8	11.18	0.0568	A	0.9794
890.7	11.23	0.9518	A	0.9794
886.4	11.28	0.4795	A	0.9794
886.1	11.29	109	A	0.9794
867.9	11.52	0.6627	A	0.9794
863.7	11.58	30.84	A	0.9794
858.5	11.65	1.094	A	0.9794
845.8	11.82	17.22	A	0.9794
845.5	11.83	1.867	A	0.9794
842.7	11.87	0.8584	A	0.9794
836.3	11.96	1.537	A	0.9794
832.2	12.02	0.3867	A	0.9794
828.1	12.08	0.3059	A	0.9794
819.8	12.2	0.8925	A	0.9794
807.9	12.38	12.2	A	0.9794
792	12.63	43.54	A	0.9794
787.6	12.7	1.199	A	0.9794
787.1	12.7	0.7429	A	0.9794
781.6	12.79	0.9209	A	0.9794
778.7	12.84	9.717	A	0.9794
777.6	12.86	2.784	A	0.9794
769.4	13	63.99	A	0.9794
764.5	13.08	9.918	A	0.9794
760.7	13.15	0.732	A	0.9794
760	13.16	1.046	A	0.9794
749.8	13.34	25.92	A	0.9794
746.9	13.39	12.93	A	0.9794
745.3	13.42	1.316	A	0.9794
744.1	13.44	67.67	A	0.9794
743.3	13.45	27.68	A	0.9794
740.9	13.5	0.9791	A	0.9794
735	13.61	7.417	A	0.9794
725.4	13.79	10.45	A	0.9794
719.2	13.9	3.324	A	0.9794
717.2	13.94	0.6334	A	0.9794
710	14.08	5.875	A	0.9794
708.4	14.12	11.29	A	0.9794
707.9	14.13	2.253	A	0.9794
704.4	14.2	7.544	A	0.9794
697.6	14.33	0.9103	A	0.9794
694.7	14.39	5.212	A	0.9794
687.4	14.55	3.196	A	0.9794
683.5	14.63	3.289	A	0.9794
674.2	14.83	0.7288	A	0.9794
665.8	15.02	3.008	A	0.9794
656.8	15.23	11.01	A	0.9794
656.1	15.24	4.789	A	0.9794
653.1	15.31	0.6879	A	0.9794
633.1	15.8	0.1375	A	0.9794
628.7	15.9	9.28	A	0.9794
623.8	16.03	6.819	A	0.9794
620.3	16.12	4.977	A	0.9794
618.8	16.16	1.947	A	0.9794
616.9	16.21	1.971	A	0.9794
606.6	16.48	1.619	A	0.9794
603.9	16.56	12.65	A	0.9794
597.1	16.75	10.58	A	0.9794
589.6	16.96	0.0525	A	0.9794
581.6	17.19	0.6325	A	0.9794
574.4	17.41	9.498	A	0.9794
562.9	17.77	3.833	A	0.9794
558.2	17.91	0.2376	A	0.9794
554.4	18.04	1.027	A	0.9794
550.7	18.16	8.268	A	0.9794
545.5	18.33	1.398	A	0.9794
540.8	18.49	0.8081	A	0.9794
525.5	19.03	0.7061	A	0.9794
521.7	19.17	0.3601	A	0.9794
506.8	19.73	3.86	A	0.9794
504.4	19.82	6.078	A	0.9794
493.8	20.25	0.6142	A	0.9794
488.2	20.48	3.807	A	0.9794
483.6	20.68	0.6169	A	0.9794
473	21.14	0.2079	A	0.9794
468.9	21.33	0.8056	A	0.9794
462.2	21.63	0.146	A	0.9794
449.8	22.23	1.75	A	0.9794
448.4	22.3	5.828	A	0.9794
441.7	22.64	2.033	A	0.9794
434.1	23.03	3.38	A	0.9794
432.8	23.1	1.485	A	0.9794
421.5	23.72	12.42	A	0.9794
412.9	24.22	10.54	A	0.9794
411.5	24.3	7.779	A	0.9794
402.3	24.86	2.223	A	0.9794
390.8	25.59	0.9663	A	0.9794
372.6	26.84	10.8	A	0.9794
360.6	27.74	0.1883	A	0.9794
342.8	29.17	0.2634	A	0.9794
323.6	30.91	31.81	A	0.9794
316.5	31.6	0.059	A	0.9794
312.7	31.98	0.0438	A	0.9794
307.5	32.53	1.771	A	0.9794
298.9	33.45	0.2958	A	0.9794
294.2	33.99	0.1033	A	0.9794
290.1	34.47	9.085	A	0.9794
273.4	36.58	0.7951	A	0.9794
271.8	36.79	0.4515	A	0.9794
251.2	39.8	0.2821	A	0.9794
243.4	41.09	0.2478	A	0.9794
226.2	44.21	2.527	A	0.9794
220.7	45.3	1.852	A	0.9794
187.1	53.44	0.0859	A	0.9794
183.8	54.39	0.4479	A	0.9794
158.5	63.09	0.075	A	0.9794
142.3	70.25	0.1065	A	0.9794
140	71.41	0.4045	A	0.9794
136.6	73.21	0.9379	A	0.9794
130.1	76.89	0.2968	A	0.9794
124.1	80.55	0.4235	A	0.9794
116.8	85.63	0.4604	A	0.9794
74.77	133.7	0.504	A	0.9794
72.98	137	0.0097	A	0.9794
72.53	137.9	0.3174	A	0.9794
69.5	143.9	0.0429	A	0.9794
57.69	173.3	0.1527	A	0.9794
53.43	187.2	0.0949	A	0.9794
44.27	225.9	0.0335	A	0.9794
30.35	329.4	0.0006	A	0.9794
25.14	397.8	0.0432	A	0.9794
15.17	659.3	0.0037	A	0.9794
8.369	1195	0.0116	A	0.9794
7.596	1317	0.0192	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