NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.172	6.295	A	0.9597
3151	3.174	5.055	A	0.9597
3144	3.181	3.004	A	0.9597
3135	3.189	9.438	A	0.9597
3134	3.191	10.89	A	0.9597
3133	3.192	35.83	A	0.9597
3130	3.195	17.45	A	0.9597
3128	3.197	13.59	A	0.9597
3127	3.198	21.94	A	0.9597
3116	3.209	5.353	A	0.9597
3114	3.211	0.2324	A	0.9597
3113	3.213	0.4253	A	0.9597
3111	3.214	1.433	A	0.9597
3110	3.215	15.13	A	0.9597
3108	3.217	3.608	A	0.9597
3108	3.218	2.428	A	0.9597
3107	3.219	1.82	A	0.9597
3106	3.22	14.65	A	0.9597
3104	3.222	0.641	A	0.9597
3102	3.224	14.81	A	0.9597
3095	3.231	5.434	A	0.9597
3095	3.231	5.549	A	0.9597
3091	3.235	1.294	A	0.9597
3091	3.235	5.353	A	0.9597
3090	3.236	5.369	A	0.9597
3089	3.237	2.152	A	0.9597
3086	3.24	1.869	A	0.9597
3084	3.242	0.2746	A	0.9597
3084	3.243	0.4222	A	0.9597
3080	3.247	2.006	A	0.9597
1609	6.214	46.17	A	0.9691
1604	6.234	26	A	0.9691
1602	6.24	172.3	A	0.9691
1597	6.264	25.08	A	0.9691
1594	6.274	9.393	A	0.9691
1586	6.304	22.63	A	0.9691
1577	6.34	399.6	A	0.9691
1576	6.344	613	A	0.9691
1565	6.389	64.65	A	0.9691
1563	6.398	378.1	A	0.9691
1555	6.431	29.56	A	0.9691
1554	6.436	44.52	A	0.9691
1550	6.451	403.8	A	0.9691
1544	6.476	1163	A	0.9691
1542	6.484	3.179	A	0.9691
1528	6.545	86.19	A	0.9691
1518	6.588	468.9	A	0.9691
1509	6.626	46.91	A	0.9691
1503	6.654	333.8	A	0.9691
1494	6.692	17.66	A	0.9691
1493	6.699	99.47	A	0.9691
1489	6.718	89.2	A	0.9691
1484	6.74	48.7	A	0.9691
1482	6.746	140.8	A	0.9691
1477	6.772	36.96	A	0.9691
1473	6.79	7.137	A	0.9691
1463	6.833	260.1	A	0.9691
1459	6.855	405	A	0.9691
1457	6.864	42.02	A	0.9691
1448	6.904	206.8	A	0.9691
1445	6.922	86.72	A	0.9691
1439	6.949	24.16	A	0.9691
1435	6.967	194.9	A	0.9691
1429	6.999	12.04	A	0.9691
1422	7.034	9.709	A	0.9691
1414	7.072	52.87	A	0.9691
1406	7.114	9.127	A	0.9691
1395	7.17	47.58	A	0.9691
1375	7.273	36.67	A	0.9691
1371	7.295	148.1	A	0.9691
1359	7.36	38.8	A	0.9691
1355	7.382	39.97	A	0.9691
1352	7.395	47.54	A	0.9691
1351	7.404	93.85	A	0.9691
1345	7.437	28.43	A	0.9691
1341	7.455	44.64	A	0.9691
1339	7.469	64.77	A	0.9691
1332	7.51	61.82	A	0.9691
1325	7.547	40.11	A	0.9691
1325	7.549	306.3	A	0.9691
1321	7.572	1236	A	0.9691
1317	7.592	155.1	A	0.9691
1312	7.621	22.22	A	0.9691
1307	7.649	122.7	A	0.9691
1304	7.67	32.19	A	0.9691
1298	7.703	653	A	0.9691
1290	7.752	14.26	A	0.9691
1283	7.795	93.3	A	0.9691
1278	7.825	17.95	A	0.9691
1266	7.896	5.46	A	0.9691
1264	7.914	79.71	A	0.9691
1257	7.958	85.24	A	0.9691
1252	7.988	74.41	A	0.9691
1249	8.005	30.54	A	0.9691
1246	8.025	107.2	A	0.9691
1242	8.051	427.6	A	0.9691
1237	8.087	278.4	A	0.9691
1232	8.117	293.3	A	0.9691
1222	8.185	85.05	A	0.9691
1210	8.261	43.69	A	0.9691
1207	8.283	67.5	A	0.9691
1200	8.335	21.01	A	0.9691
1194	8.374	11.31	A	0.9691
1179	8.48	55.91	A	0.9691
1179	8.482	7.1	A	0.9691
1179	8.485	17.9	A	0.9691
1175	8.514	151.5	A	0.9691
1163	8.6	0.4288	A	0.9691
1150	8.695	18.91	A	0.9691
1149	8.705	15.94	A	0.9691
1125	8.891	2.782	A	0.9691
1121	8.921	1.982	A	0.9691
1118	8.941	0.6185	A	0.9691
1109	9.015	74.75	A	0.9691
1107	9.036	32.39	A	0.9691
1101	9.083	0.7065	A	0.9691
1080	9.255	114.7	A	0.9691
1080	9.257	11.25	A	0.9794
1076	9.29	3.016	A	0.9794
1070	9.344	0.8919	A	0.9794
1065	9.39	16.78	A	0.9794
1060	9.436	3.117	A	0.9794
1053	9.498	95.23	A	0.9794
1048	9.543	185.1	A	0.9794
1023	9.78	4.124	A	0.9794
998	10.02	2.546	A	0.9794
994.8	10.05	41.03	A	0.9794
991.9	10.08	0.0073	A	0.9794
991.3	10.09	0.0839	A	0.9794
989.7	10.1	15.21	A	0.9794
986.8	10.13	74.77	A	0.9794
982.7	10.18	0.0932	A	0.9794
980.9	10.2	46.67	A	0.9794
973.9	10.27	0.0383	A	0.9794
970.5	10.3	0.1435	A	0.9794
963.3	10.38	0.0369	A	0.9794
963	10.38	0.0442	A	0.9794
950.7	10.52	0.1507	A	0.9794
943.1	10.6	0.3101	A	0.9794
935.4	10.69	0.9723	A	0.9794
930.9	10.74	1.116	A	0.9794
924.8	10.81	119.9	A	0.9794
904.5	11.06	0.0426	A	0.9794
904.1	11.06	0.1492	A	0.9794
896.2	11.16	0.2235	A	0.9794
889.4	11.24	0.1733	A	0.9794
889	11.25	33.45	A	0.9794
862	11.6	1.11	A	0.9794
854.6	11.7	0.4278	A	0.9794
853.8	11.71	0.0474	A	0.9794
853.6	11.72	0.0816	A	0.9794
847.8	11.79	12.63	A	0.9794
844.6	11.84	1.778	A	0.9794
843.9	11.85	17.99	A	0.9794
838.2	11.93	31.46	A	0.9794
829.7	12.05	11.9	A	0.9794
809.1	12.36	8.939	A	0.9794
808.1	12.37	3.393	A	0.9794
806.7	12.4	2.502	A	0.9794
804	12.44	105.5	A	0.9794
791.6	12.63	19.44	A	0.9794
786.9	12.71	40.86	A	0.9794
780.6	12.81	32.89	A	0.9794
772.6	12.94	244.2	A	0.9794
770.5	12.98	10.66	A	0.9794
765.4	13.06	39.98	A	0.9794
761.9	13.12	13.67	A	0.9794
756.9	13.21	67.14	A	0.9794
755.9	13.23	61.56	A	0.9794
744	13.44	20.5	A	0.9794
741.3	13.49	5.753	A	0.9794
740.7	13.5	65.6	A	0.9794
729.9	13.7	3.44	A	0.9794
728.9	13.72	3.722	A	0.9794
719.1	13.91	4.843	A	0.9794
714.9	13.99	25.89	A	0.9794
714.8	13.99	2.676	A	0.9794
714.1	14	1.523	A	0.9794
707.2	14.14	4.55	A	0.9794
697.6	14.34	93.87	A	0.9794
695.8	14.37	3.354	A	0.9794
689.6	14.5	0.2361	A	0.9794
676.1	14.79	6.515	A	0.9794
675	14.81	8.63	A	0.9794
662.1	15.1	9.646	A	0.9794
659.7	15.16	8.784	A	0.9794
653.3	15.31	8.211	A	0.9794
646.2	15.48	120	A	0.9794
633.8	15.78	8.056	A	0.9794
626.4	15.96	2.663	A	0.9794
622.1	16.08	2.481	A	0.9794
616.9	16.21	22.46	A	0.9794
613.3	16.31	29.27	A	0.9794
607.4	16.46	0.4748	A	0.9794
603.6	16.57	0.6656	A	0.9794
601.5	16.62	1.755	A	0.9794
599.6	16.68	2.333	A	0.9794
592.8	16.87	4.605	A	0.9794
578	17.3	0.0864	A	0.9794
568.4	17.59	0.3277	A	0.9794
559.9	17.86	1.104	A	0.9794
549.8	18.19	2.777	A	0.9794
548.4	18.23	11.48	A	0.9794
533.1	18.76	0.7819	A	0.9794
518	19.3	0.2857	A	0.9794
511.7	19.54	2.334	A	0.9794
505.7	19.77	1.612	A	0.9794
503.4	19.86	12.61	A	0.9794
491.3	20.35	2.936	A	0.9794
478.3	20.91	4.025	A	0.9794
474.6	21.07	1.393	A	0.9794
469.3	21.31	0.7745	A	0.9794
462.8	21.61	5.615	A	0.9794
461.3	21.68	0.7995	A	0.9794
457.1	21.88	0.1646	A	0.9794
452.1	22.12	9.186	A	0.9794
450.3	22.21	7.126	A	0.9794
444.6	22.49	3.731	A	0.9794
436.5	22.91	0.4229	A	0.9794
420.4	23.78	1.016	A	0.9794
418	23.92	5.654	A	0.9794
413.3	24.2	2.075	A	0.9794
409.1	24.45	28.91	A	0.9794
406.5	24.6	0.2619	A	0.9794
397.4	25.16	3.98	A	0.9794
389.3	25.69	0.0936	A	0.9794
382	26.18	8.959	A	0.9794
352.9	28.34	2.004	A	0.9794
347.9	28.74	15.93	A	0.9794
331.9	30.13	0.3273	A	0.9794
316.7	31.58	0.2379	A	0.9794
313.2	31.93	0.4299	A	0.9794
303.7	32.93	5.906	A	0.9794
298.3	33.52	2.566	A	0.9794
290.5	34.42	9.575	A	0.9794
286	34.97	0.2166	A	0.9794
271.3	36.86	8.681	A	0.9794
259.5	38.54	0.5859	A	0.9794
238.8	41.87	5.581	A	0.9794
230	43.48	0.8134	A	0.9794
210.3	47.55	7.953	A	0.9794
201	49.76	1.297	A	0.9794
191.7	52.17	0.2499	A	0.9794
174.4	57.34	9.372	A	0.9794
168.5	59.35	0.8029	A	0.9794
146.2	68.4	0.8076	A	0.9794
139.8	71.55	1.176	A	0.9794
124.3	80.44	2.479	A	0.9794
121.8	82.08	5.308	A	0.9794
109.5	91.34	3.269	A	0.9794
107.5	93.05	0.0366	A	0.9794
101.3	98.72	0.6784	A	0.9794
97.85	102.2	0.449	A	0.9794
86.69	115.4	0.1997	A	0.9794
64.52	155	0.0451	A	0.9794
61.23	163.3	0.0068	A	0.9794
50.09	199.6	0.9705	A	0.9794
46.84	213.5	0.2683	A	0.9794
35.63	280.7	0.0773	A	0.9794
23.92	418.1	0.1347	A	0.9794
14.77	677.2	0.0956	A	0.9794
12.37	808.4	0.0313	A	0.9794
8.748	1143	0.0162	A	0.9794
4.103	2437	0.1272	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