NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.176	2.061	A	0.9597
3145	3.18	29.22	A	0.9597
3144	3.181	26.6	A	0.9597
3133	3.191	10.61	A	0.9597
3126	3.199	68.65	A	0.9597
3121	3.205	61.07	A	0.9597
3118	3.207	35.49	A	0.9597
3118	3.207	80.5	A	0.9597
3118	3.208	16.88	A	0.9597
3107	3.218	0.839	A	0.9597
3105	3.221	5.349	A	0.9597
3104	3.222	1.819	A	0.9597
3102	3.224	1.113	A	0.9597
3100	3.226	27.21	A	0.9597
3099	3.226	7.235	A	0.9597
3099	3.227	1.924	A	0.9597
3096	3.23	33.99	A	0.9597
3093	3.233	1.5	A	0.9597
3091	3.235	5.81	A	0.9597
3086	3.241	11.88	A	0.9597
3083	3.244	36.09	A	0.9597
3082	3.244	15.53	A	0.9597
3082	3.245	27.87	A	0.9597
3080	3.246	14.71	A	0.9597
3080	3.247	12.67	A	0.9597
3077	3.25	6.1	A	0.9597
3074	3.253	1.934	A	0.9597
3070	3.257	0.5764	A	0.9597
3070	3.257	0.1478	A	0.9597
3067	3.261	0.2824	A	0.9597
1615	6.191	3.512	A	0.9691
1610	6.211	10.54	A	0.9691
1610	6.212	10.83	A	0.9691
1606	6.228	17.49	A	0.9691
1598	6.258	233	A	0.9691
1594	6.273	316.9	A	0.9691
1591	6.287	739.6	A	0.9691
1585	6.308	149.1	A	0.9691
1579	6.333	36.26	A	0.9691
1577	6.34	22.05	A	0.9691
1574	6.355	19.51	A	0.9691
1570	6.368	467.3	A	0.9691
1565	6.392	71.64	A	0.9691
1560	6.41	1361	A	0.9691
1549	6.456	85.36	A	0.9691
1539	6.499	293.6	A	0.9691
1534	6.518	22.08	A	0.9691
1528	6.547	96.3	A	0.9691
1511	6.62	43.04	A	0.9691
1503	6.652	81.48	A	0.9691
1498	6.675	36.98	A	0.9691
1493	6.699	168	A	0.9691
1490	6.709	5.688	A	0.9691
1488	6.722	23.75	A	0.9691
1473	6.789	9.588	A	0.9691
1467	6.818	91.48	A	0.9691
1462	6.838	68.22	A	0.9691
1452	6.885	25.32	A	0.9691
1452	6.888	67.03	A	0.9691
1446	6.915	59.08	A	0.9691
1445	6.923	136	A	0.9691
1439	6.951	100.2	A	0.9691
1436	6.965	108.8	A	0.9691
1424	7.021	8.88	A	0.9691
1419	7.047	856.9	A	0.9691
1413	7.077	102	A	0.9691
1404	7.124	28.98	A	0.9691
1400	7.144	289.7	A	0.9691
1381	7.239	89.56	A	0.9691
1370	7.3	39.58	A	0.9691
1363	7.335	76.83	A	0.9691
1353	7.391	22.61	A	0.9691
1346	7.429	38.58	A	0.9691
1343	7.448	27.28	A	0.9691
1340	7.465	10.19	A	0.9691
1337	7.477	154.4	A	0.9691
1333	7.503	168.2	A	0.9691
1328	7.53	43.33	A	0.9691
1323	7.561	218.3	A	0.9691
1321	7.568	36.88	A	0.9691
1321	7.571	58.69	A	0.9691
1318	7.588	14.33	A	0.9691
1313	7.614	493.3	A	0.9691
1310	7.634	65.03	A	0.9691
1301	7.687	84.17	A	0.9691
1292	7.738	38.97	A	0.9691
1291	7.747	26.47	A	0.9691
1286	7.775	46.21	A	0.9691
1270	7.873	19.56	A	0.9691
1266	7.896	164.9	A	0.9691
1262	7.927	1947	A	0.9691
1258	7.952	466.5	A	0.9691
1253	7.983	230.9	A	0.9691
1243	8.047	207.4	A	0.9691
1238	8.076	457.5	A	0.9691
1232	8.114	209	A	0.9691
1228	8.143	60.83	A	0.9691
1219	8.2	18.7	A	0.9691
1213	8.242	390.6	A	0.9691
1209	8.271	33.92	A	0.9691
1200	8.337	54.07	A	0.9691
1194	8.378	14.27	A	0.9691
1179	8.485	24.85	A	0.9691
1177	8.497	675.1	A	0.9691
1176	8.505	143.1	A	0.9691
1170	8.545	59.93	A	0.9691
1166	8.574	24.43	A	0.9691
1156	8.649	24.84	A	0.9691
1146	8.724	756.2	A	0.9691
1133	8.83	25.6	A	0.9691
1127	8.873	93.43	A	0.9691
1121	8.918	22.26	A	0.9691
1113	8.986	41.99	A	0.9691
1109	9.015	16.47	A	0.9691
1107	9.035	469	A	0.9691
1097	9.118	136.6	A	0.9691
1086	9.21	858.7	A	0.9691
1085	9.218	64	A	0.9794
1074	9.307	49.91	A	0.9794
1070	9.346	1.65	A	0.9794
1069	9.353	24.45	A	0.9794
1067	9.375	18.47	A	0.9794
1059	9.442	39.43	A	0.9794
1045	9.572	20.74	A	0.9794
1030	9.706	0.0951	A	0.9794
1003	9.97	59.39	A	0.9794
1002	9.98	4.03	A	0.9794
997.3	10.03	18.4	A	0.9794
990.6	10.09	33.94	A	0.9794
985.4	10.15	68.76	A	0.9794
974.5	10.26	0.1377	A	0.9794
973.2	10.28	0.0333	A	0.9794
972.7	10.28	0.0443	A	0.9794
966.4	10.35	0.1801	A	0.9794
965.9	10.35	0.0857	A	0.9794
961.2	10.4	0.1081	A	0.9794
953.8	10.48	0.0478	A	0.9794
931.5	10.74	1.63	A	0.9794
929	10.76	0.1286	A	0.9794
927.5	10.78	0.6781	A	0.9794
917.8	10.9	0.3831	A	0.9794
914.7	10.93	184.2	A	0.9794
898.3	11.13	0.7397	A	0.9794
886.5	11.28	0.3125	A	0.9794
879.9	11.37	26.29	A	0.9794
878.7	11.38	7.009	A	0.9794
862.6	11.59	15.55	A	0.9794
859.2	11.64	0.3004	A	0.9794
856.9	11.67	33.2	A	0.9794
855	11.7	30.53	A	0.9794
853.9	11.71	7.953	A	0.9794
850.1	11.76	1.608	A	0.9794
844.9	11.84	8.811	A	0.9794
842.4	11.87	78.49	A	0.9794
830.2	12.05	11.11	A	0.9794
829	12.06	58.7	A	0.9794
826.9	12.09	38.79	A	0.9794
813.8	12.29	3.968	A	0.9794
804.8	12.43	4.579	A	0.9794
798.8	12.52	83.41	A	0.9794
797.7	12.54	10.56	A	0.9794
782.2	12.78	70.26	A	0.9794
782	12.79	3.437	A	0.9794
770.7	12.98	1.947	A	0.9794
764.4	13.08	20.46	A	0.9794
757.9	13.19	8.071	A	0.9794
757.3	13.2	38.36	A	0.9794
755.1	13.24	79.7	A	0.9794
750.8	13.32	13.1	A	0.9794
748.9	13.35	15.54	A	0.9794
747.3	13.38	2.265	A	0.9794
731.4	13.67	0.982	A	0.9794
729	13.72	16.28	A	0.9794
725.5	13.78	12.33	A	0.9794
721.8	13.85	0.8947	A	0.9794
721.5	13.86	6.722	A	0.9794
717.5	13.94	108.8	A	0.9794
715.3	13.98	76.47	A	0.9794
708.3	14.12	5.172	A	0.9794
702.2	14.24	6.671	A	0.9794
698.4	14.32	56.56	A	0.9794
691.2	14.47	69.88	A	0.9794
686.8	14.56	4.341	A	0.9794
684.2	14.62	55.99	A	0.9794
680.9	14.69	53.72	A	0.9794
666.8	15	0.2794	A	0.9794
657.2	15.22	1.873	A	0.9794
649.3	15.4	2.14	A	0.9794
646.7	15.46	2.393	A	0.9794
639.2	15.64	1.489	A	0.9794
629.7	15.88	51.75	A	0.9794
623.1	16.05	73.17	A	0.9794
618.5	16.17	29.42	A	0.9794
617.1	16.21	14.4	A	0.9794
613.9	16.29	2.621	A	0.9794
601.9	16.61	7.033	A	0.9794
591.8	16.9	12.06	A	0.9794
590.6	16.93	44.19	A	0.9794
583.9	17.13	0.4071	A	0.9794
562.6	17.77	3.044	A	0.9794
550.7	18.16	0.6838	A	0.9794
548.4	18.24	0.406	A	0.9794
546	18.31	5.295	A	0.9794
542.4	18.44	76.88	A	0.9794
534.4	18.71	3.118	A	0.9794
528.8	18.91	5.26	A	0.9794
525	19.05	6.5	A	0.9794
519.8	19.24	9.96	A	0.9794
509.1	19.64	1.176	A	0.9794
504	19.84	0.0604	A	0.9794
481.7	20.76	2.343	A	0.9794
477.2	20.96	4.405	A	0.9794
472.5	21.16	5.88	A	0.9794
470.1	21.27	41.03	A	0.9794
457	21.88	1.325	A	0.9794
450.4	22.2	12.14	A	0.9794
441.1	22.67	0.7197	A	0.9794
437.7	22.85	0.0872	A	0.9794
435.7	22.95	0.8026	A	0.9794
429.6	23.28	4.479	A	0.9794
423.8	23.6	3.059	A	0.9794
415	24.1	2.273	A	0.9794
407.5	24.54	14.42	A	0.9794
403.5	24.78	7.982	A	0.9794
399.4	25.04	8.416	A	0.9794
395.5	25.29	0.8551	A	0.9794
374.8	26.68	0.0046	A	0.9794
348.7	28.67	4.828	A	0.9794
341.1	29.32	0.0599	A	0.9794
331	30.21	6.195	A	0.9794
319.5	31.3	6.221	A	0.9794
313.1	31.94	65.03	A	0.9794
306.3	32.65	1.721	A	0.9794
298.6	33.49	12.05	A	0.9794
283.4	35.28	66.09	A	0.9794
270.8	36.92	2.934	A	0.9794
268.9	37.2	3.867	A	0.9794
264.6	37.79	4.023	A	0.9794
233.9	42.75	33	A	0.9794
227.6	43.94	34.43	A	0.9794
208.9	47.87	6.774	A	0.9794
198.9	50.27	0.1839	A	0.9794
185	54.05	0.2837	A	0.9794
183	54.66	0.4875	A	0.9794
154.4	64.77	0.234	A	0.9794
153.2	65.29	1.387	A	0.9794
140.2	71.33	12.13	A	0.9794
136.1	73.45	17.83	A	0.9794
120.4	83.04	0.6869	A	0.9794
114	87.68	0.4998	A	0.9794
109.6	91.27	1.642	A	0.9794
100.4	99.64	0.521	A	0.9794
90.17	110.9	2.485	A	0.9794
80.65	124	0.1133	A	0.9794
71.14	140.6	0.1213	A	0.9794
63.05	158.6	0.1129	A	0.9794
54.5	183.5	0.1565	A	0.9794
42.04	237.9	0.9019	A	0.9794
33.27	300.6	0.1615	A	0.9794
32.31	309.5	0.3878	A	0.9794
23.13	432.3	0.0093	A	0.9794
12.4	806.2	0.0329	A	0.9794
7.37	1357	0.0232	A	0.9794
6.6	1515	0.026	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