NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3163	3.162	1.312	A	0.9597
3139	3.186	8.04	A	0.9597
3138	3.187	38.71	B	0.9597
3132	3.193	0.2081	A	0.9597
3131	3.194	5.141	B	0.9597
3129	3.196	8.272	A	0.9597
3129	3.196	11.82	B	0.9597
3117	3.208	3.439	B	0.9597
3116	3.21	0.5081	A	0.9597
3114	3.211	9.294	B	0.9597
3113	3.212	1.541	A	0.9597
3110	3.216	0.0846	A	0.9597
3109	3.216	16.39	B	0.9597
3108	3.218	2.993	A	0.9597
3108	3.218	1.444	B	0.9597
3098	3.228	0.107	A	0.9597
3097	3.229	3.397	B	0.9597
3097	3.229	0.0619	A	0.9597
3093	3.233	1.845	B	0.9597
3093	3.233	0.8949	A	0.9597
3086	3.24	0.117	B	0.9597
3086	3.24	0.1623	A	0.9597
1604	6.235	10.11	A	0.9691
1603	6.238	181.8	B	0.9691
1601	6.247	21.96	A	0.9691
1587	6.303	455.9	B	0.9691
1578	6.339	21.77	B	0.9691
1577	6.342	163.5	A	0.9691
1572	6.363	0.0345	A	0.9691
1571	6.366	583.8	B	0.9691
1559	6.413	0.7925	A	0.9691
1557	6.423	1261	B	0.9691
1544	6.478	67.48	A	0.9691
1537	6.508	27.22	A	0.9691
1532	6.528	63.46	B	0.9691
1522	6.571	213.4	B	0.9691
1505	6.643	4.122	A	0.9691
1503	6.654	0.0189	A	0.9691
1499	6.67	137.2	B	0.9691
1492	6.703	18.33	A	0.9691
1482	6.746	309.7	B	0.9691
1474	6.786	60.65	B	0.9691
1472	6.792	29.17	A	0.9691
1470	6.801	44.36	B	0.9691
1464	6.83	93.43	B	0.9691
1445	6.921	15.01	A	0.9691
1440	6.945	5.487	A	0.9691
1440	6.945	78	B	0.9691
1420	7.044	0.9893	A	0.9691
1414	7.071	67.65	B	0.9691
1410	7.09	118.8	B	0.9691
1390	7.194	9.507	A	0.9691
1385	7.219	84.47	B	0.9691
1376	7.27	8.113	A	0.9691
1374	7.28	7.515	B	0.9691
1367	7.314	75.5	A	0.9691
1361	7.347	2.179	B	0.9691
1355	7.38	44.36	A	0.9691
1348	7.418	1.412	B	0.9691
1344	7.443	12.7	A	0.9691
1342	7.45	890.1	B	0.9691
1333	7.5	46.47	A	0.9691
1332	7.508	411.7	B	0.9691
1328	7.527	0.0481	B	0.9691
1324	7.553	0.4145	A	0.9691
1310	7.634	2.763	A	0.9691
1309	7.642	178.6	B	0.9691
1284	7.789	97.54	A	0.9691
1268	7.888	145	B	0.9691
1267	7.891	16.05	B	0.9691
1266	7.9	222.9	A	0.9691
1258	7.947	152.1	A	0.9691
1254	7.976	318.4	B	0.9691
1251	7.995	14.01	A	0.9691
1242	8.052	230.3	B	0.9691
1231	8.122	401.5	B	0.9691
1226	8.159	6.454	A	0.9691
1209	8.27	306.3	B	0.9691
1193	8.385	17.25	A	0.9691
1185	8.437	104.7	B	0.9691
1182	8.46	6.619	A	0.9691
1176	8.5	52.6	B	0.9691
1170	8.548	1024	B	0.9691
1158	8.638	0.0157	A	0.9691
1153	8.673	330.5	B	0.9691
1145	8.732	16.31	A	0.9691
1119	8.935	1.415	A	0.9691
1112	8.995	251.2	B	0.9691
1110	9.011	8.64	A	0.9691
1093	9.149	17.81	B	0.9691
1077	9.282	0.748	A	0.9794
1075	9.305	30.78	A	0.9794
1069	9.354	4.561	B	0.9794
1065	9.389	844.2	B	0.9794
1057	9.464	0.0129	A	0.9794
1043	9.586	72.44	B	0.9794
1031	9.697	39.1	B	0.9794
996.1	10.04	0.025	A	0.9794
996	10.04	0.1404	B	0.9794
995.9	10.04	0.0057	A	0.9794
991.8	10.08	35.66	A	0.9794
986.1	10.14	10.05	A	0.9794
985.6	10.15	0.22	B	0.9794
976.4	10.24	0.224	B	0.9794
975.5	10.25	0.0502	A	0.9794
959.3	10.42	0.0002	A	0.9794
955.1	10.47	0.2112	B	0.9794
942	10.62	0.0031	A	0.9794
937.7	10.66	0.2823	B	0.9794
929.2	10.76	106.9	B	0.9794
922.2	10.84	0.0067	A	0.9794
912.8	10.96	0.1116	B	0.9794
908.3	11.01	0.0004	A	0.9794
878.9	11.38	248.1	B	0.9794
862.1	11.6	0.1538	A	0.9794
856.2	11.68	0.4826	B	0.9794
856.1	11.68	0.0115	A	0.9794
850.3	11.76	31.71	B	0.9794
823.3	12.15	23.57	B	0.9794
822	12.16	21.22	A	0.9794
813.2	12.3	0.0622	A	0.9794
812.7	12.3	28.3	B	0.9794
805.9	12.41	21.92	A	0.9794
800.2	12.5	1.779	B	0.9794
799.8	12.5	0.0017	A	0.9794
797	12.55	50.02	B	0.9794
761.2	13.14	0.2409	A	0.9794
760.2	13.16	144	B	0.9794
759.4	13.17	4.793	B	0.9794
746.4	13.4	2.024	A	0.9794
743.2	13.46	0.0327	A	0.9794
741.2	13.49	16.39	B	0.9794
736.6	13.58	17.37	B	0.9794
719.7	13.89	1.489	B	0.9794
718.3	13.92	0.0155	A	0.9794
715.1	13.98	32.85	B	0.9794
707.6	14.13	0.0536	A	0.9794
697.9	14.33	1.465	B	0.9794
692.2	14.45	6.11	B	0.9794
689.5	14.5	0.1615	A	0.9794
684.6	14.61	9.876	A	0.9794
675.9	14.79	0.6678	B	0.9794
674.8	14.82	48.59	A	0.9794
636.3	15.72	205.3	B	0.9794
632.4	15.81	0.1522	A	0.9794
624.9	16	4.779	A	0.9794
616.7	16.22	1.539	B	0.9794
614.2	16.28	0.6404	A	0.9794
612.1	16.34	3.296	B	0.9794
610.4	16.38	0.011	A	0.9794
604	16.56	0.0197	A	0.9794
602	16.61	0.8107	B	0.9794
600.5	16.65	23	B	0.9794
567.7	17.62	4.002	B	0.9794
565.7	17.68	6.605	B	0.9794
557.3	17.94	2.816	B	0.9794
555	18.02	0.0219	A	0.9794
542.2	18.45	6.413	B	0.9794
531.3	18.82	0.8153	B	0.9794
527.6	18.95	0.0011	A	0.9794
522.2	19.15	0.4258	A	0.9794
511.5	19.55	2.482	A	0.9794
495.6	20.18	5.999	B	0.9794
494.4	20.23	0.0321	A	0.9794
490.1	20.4	0.6311	B	0.9794
469.4	21.3	0.1673	B	0.9794
457.9	21.84	0.0002	A	0.9794
446.3	22.41	1.402	A	0.9794
441.2	22.67	4.125	B	0.9794
430.5	23.23	1.238	A	0.9794
429	23.31	0.0826	A	0.9794
427.9	23.37	1.131	B	0.9794
420.3	23.79	12.48	B	0.9794
413.3	24.19	1.453	A	0.9794
402.1	24.87	13.92	B	0.9794
384.9	25.98	0.0165	A	0.9794
339.2	29.48	1.069	B	0.9794
329.5	30.35	6.203	B	0.9794
327.7	30.52	1.617	A	0.9794
318.5	31.39	0.8729	B	0.9794
315.8	31.66	1.747	B	0.9794
300.6	33.27	0.0014	A	0.9794
286.1	34.95	0	A	0.9794
282.4	35.41	0.8545	A	0.9794
278.5	35.91	1.034	B	0.9794
256.9	38.92	0.5177	B	0.9794
242.2	41.29	136.2	B	0.9794
225.6	44.32	0.0001	A	0.9794
195.7	51.11	1.18	A	0.9794
195.7	51.11	0.5303	B	0.9794
174.7	57.25	1.117	B	0.9794
143.3	69.8	0.0131	A	0.9794
136.6	73.22	3.281	B	0.9794
123.5	81	0	A	0.9794
119.3	83.85	3.095	B	0.9794
118.7	84.27	0.0333	A	0.9794
104.3	95.88	1.022	A	0.9794
67.7	147.7	1.72	B	0.9794
65.88	151.8	0.0001	A	0.9794
62.42	160.2	0.9802	B	0.9794
35.37	282.7	0.6886	B	0.9794
27.48	363.8	0	A	0.9794
10.84	922.8	0.05	B	0.9794
9.375	1067	0.0018	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