NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3158	3.167	2.27	A	0.9597
3150	3.175	4.174	A	0.9597
3137	3.187	5.589	A	0.9597
3136	3.188	14.52	A	0.9597
3134	3.191	6.736	A	0.9597
3133	3.191	9.509	A	0.9597
3132	3.193	17.78	A	0.9597
3118	3.207	11.78	A	0.9597
3116	3.209	0.47	A	0.9597
3116	3.21	1.655	A	0.9597
3114	3.211	0.1301	A	0.9597
3114	3.212	3.399	A	0.9597
3112	3.214	2.323	A	0.9597
3111	3.214	1.784	A	0.9597
3108	3.217	2.787	A	0.9597
3106	3.22	3.091	A	0.9597
3098	3.228	1.585	A	0.9597
3097	3.229	3.436	A	0.9597
3095	3.231	2.161	A	0.9597
3094	3.232	0.7285	A	0.9597
3093	3.233	1.595	A	0.9597
3090	3.236	1.413	A	0.9597
3088	3.238	0.2602	A	0.9597
3086	3.24	0.6654	A	0.9597
1598	6.257	14.59	A	0.9691
1594	6.273	98.57	A	0.9691
1590	6.289	114.8	A	0.9691
1588	6.298	29.89	A	0.9691
1585	6.31	150	A	0.9691
1580	6.328	112.1	A	0.9691
1560	6.412	733.6	A	0.9691
1553	6.44	84.79	A	0.9691
1550	6.45	138.6	A	0.9691
1544	6.478	610.5	A	0.9691
1539	6.497	331.8	A	0.9691
1537	6.506	66.23	A	0.9691
1525	6.557	11.53	A	0.9691
1507	6.638	15.5	A	0.9691
1500	6.668	205.5	A	0.9691
1495	6.689	72.64	A	0.9691
1486	6.729	11.72	A	0.9691
1484	6.738	54.94	A	0.9691
1480	6.757	31.98	A	0.9691
1475	6.78	31.56	A	0.9691
1470	6.803	15.3	A	0.9691
1461	6.843	136.6	A	0.9691
1451	6.891	39.79	A	0.9691
1450	6.898	230.1	A	0.9691
1440	6.944	0.4321	A	0.9691
1434	6.976	108	A	0.9691
1430	6.994	47.42	A	0.9691
1418	7.052	115.7	A	0.9691
1406	7.114	2.426	A	0.9691
1403	7.129	39.21	A	0.9691
1376	7.265	80.82	A	0.9691
1366	7.319	84.01	A	0.9691
1358	7.364	9.301	A	0.9691
1354	7.385	1.776	A	0.9691
1349	7.413	83.29	A	0.9691
1349	7.415	93.95	A	0.9691
1345	7.436	7.59	A	0.9691
1336	7.485	255.3	A	0.9691
1333	7.503	24.18	A	0.9691
1325	7.547	862.7	A	0.9691
1323	7.558	58.27	A	0.9691
1317	7.594	31.6	A	0.9691
1305	7.663	291.9	A	0.9691
1296	7.714	65.95	A	0.9691
1291	7.744	497.3	A	0.9691
1286	7.778	65.75	A	0.9691
1277	7.829	43.17	A	0.9691
1272	7.859	138.8	A	0.9691
1258	7.951	227.1	A	0.9691
1254	7.976	15.54	A	0.9691
1251	7.991	92.49	A	0.9691
1247	8.019	132	A	0.9691
1243	8.043	178.3	A	0.9691
1233	8.11	81.57	A	0.9691
1223	8.174	207.2	A	0.9691
1206	8.29	109.1	A	0.9691
1203	8.315	72.88	A	0.9691
1194	8.377	352.3	A	0.9691
1181	8.47	81.15	A	0.9691
1180	8.476	32.68	A	0.9691
1164	8.595	12.41	A	0.9691
1160	8.62	2.054	A	0.9691
1152	8.678	7.963	A	0.9691
1147	8.717	11.99	A	0.9691
1125	8.886	0.4648	A	0.9691
1120	8.93	0.0904	A	0.9691
1110	9.005	6.885	A	0.9691
1108	9.023	0.767	A	0.9691
1102	9.078	1.55	A	0.9691
1079	9.272	42.36	A	0.9691
1077	9.283	6.671	A	0.9794
1072	9.332	0.838	A	0.9794
1060	9.437	3.187	A	0.9794
1053	9.499	1.348	A	0.9794
1048	9.543	63.79	A	0.9794
1020	9.808	172.2	A	0.9794
996.4	10.04	0.0209	A	0.9794
994.9	10.05	0.0132	A	0.9794
993.4	10.07	25.48	A	0.9794
988.1	10.12	10.88	A	0.9794
985.6	10.15	191.6	A	0.9794
978.7	10.22	0.1056	A	0.9794
975.5	10.25	91.56	A	0.9794
972.8	10.28	0.1194	A	0.9794
971.1	10.3	0.072	A	0.9794
970	10.31	0.0377	A	0.9794
951.7	10.51	0.2522	A	0.9794
948.9	10.54	0.3907	A	0.9794
929.3	10.76	0.3269	A	0.9794
926.4	10.79	114.4	A	0.9794
909.1	11	0.1034	A	0.9794
904.8	11.05	0.0696	A	0.9794
899.5	11.12	0.2838	A	0.9794
894.5	11.18	0.0959	A	0.9794
853.3	11.72	0.3235	A	0.9794
852.7	11.73	0.14	A	0.9794
849	11.78	20.54	A	0.9794
848.6	11.78	13.05	A	0.9794
845.5	11.83	34.82	A	0.9794
827.4	12.09	33.4	A	0.9794
811.8	12.32	0.1637	A	0.9794
809.4	12.36	0.1783	A	0.9794
805.6	12.41	30.78	A	0.9794
804.6	12.43	4.566	A	0.9794
793.6	12.6	18.61	A	0.9794
790.1	12.66	86.99	A	0.9794
789.1	12.67	101.6	A	0.9794
770.6	12.98	21.52	A	0.9794
760.9	13.14	64.3	A	0.9794
756.8	13.21	84.82	A	0.9794
756	13.23	31.57	A	0.9794
748.7	13.36	18.89	A	0.9794
742.6	13.47	2.478	A	0.9794
733.9	13.63	5.297	A	0.9794
729.7	13.7	213.4	A	0.9794
728.3	13.73	7.903	A	0.9794
716.6	13.95	6.351	A	0.9794
708.5	14.11	0.0695	A	0.9794
705.9	14.17	46.04	A	0.9794
700	14.29	0.351	A	0.9794
684.7	14.61	0.8447	A	0.9794
677.7	14.76	27.05	A	0.9794
673	14.86	10.26	A	0.9794
667.9	14.97	0.0783	A	0.9794
651	15.36	8.717	A	0.9794
631.8	15.83	6.666	A	0.9794
626.4	15.96	1.757	A	0.9794
624.9	16	101.5	A	0.9794
612.4	16.33	15.08	A	0.9794
609.8	16.4	0.7507	A	0.9794
609	16.42	7.292	A	0.9794
599.5	16.68	4.822	A	0.9794
598.6	16.71	1.581	A	0.9794
597	16.75	3.224	A	0.9794
575.1	17.39	0.477	A	0.9794
562.8	17.77	1.625	A	0.9794
560.2	17.85	2.777	A	0.9794
543.4	18.4	0.822	A	0.9794
533.7	18.74	0.9859	A	0.9794
512.1	19.53	0.1324	A	0.9794
501.4	19.95	1.872	A	0.9794
497.4	20.1	18.72	A	0.9794
489	20.45	2.75	A	0.9794
487.5	20.51	2.81	A	0.9794
473.9	21.1	0.9452	A	0.9794
468.8	21.33	1.423	A	0.9794
460.1	21.74	0.4781	A	0.9794
459.1	21.78	2.819	A	0.9794
451.4	22.16	0.4868	A	0.9794
450.1	22.22	0.8858	A	0.9794
432.1	23.14	0.1006	A	0.9794
418.2	23.91	2.161	A	0.9794
417.2	23.97	0.6663	A	0.9794
410.3	24.37	39.41	A	0.9794
398.5	25.1	0.2019	A	0.9794
383.4	26.08	1.115	A	0.9794
379.7	26.33	13.42	A	0.9794
361.9	27.63	19.74	A	0.9794
335.9	29.77	0.5547	A	0.9794
329.7	30.33	12.33	A	0.9794
323.6	30.9	0.0852	A	0.9794
307.7	32.5	1.546	A	0.9794
304.1	32.88	0.0316	A	0.9794
295.8	33.81	0.0497	A	0.9794
282.5	35.4	0.4296	A	0.9794
269.6	37.1	2.265	A	0.9794
253.8	39.39	0.0961	A	0.9794
238.4	41.94	10.19	A	0.9794
212.1	47.15	0.5829	A	0.9794
179.9	55.59	1.491	A	0.9794
170.8	58.56	11.01	A	0.9794
161.3	61.99	0.1749	A	0.9794
145.5	68.73	11.77	A	0.9794
133.1	75.16	0.0684	A	0.9794
122.4	81.67	1.556	A	0.9794
114.1	87.66	0.6441	A	0.9794
105	95.25	2.49	A	0.9794
102	98.08	2.292	A	0.9794
68.06	146.9	0.7747	A	0.9794
60.38	165.6	0.5064	A	0.9794
58.86	169.9	0.4179	A	0.9794
57.19	174.8	0.0478	A	0.9794
25.18	397.2	0.1575	A	0.9794
15.55	643.2	0.0192	A	0.9794
6.362	1572	0.0629	A	0.9794
6.153	1625	0.1601	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