NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3158	3.167	5.734	A	0.9597
3132	3.193	23.88	A	0.9597
3127	3.198	22.23	A	0.9597
3125	3.2	19.19	A	0.9597
3123	3.203	25.38	A	0.9597
3121	3.205	30.08	A	0.9597
3120	3.205	14.98	A	0.9597
3111	3.215	1.314	A	0.9597
3110	3.216	1.099	A	0.9597
3104	3.222	0.658	A	0.9597
3102	3.224	3.545	A	0.9597
3101	3.225	3.804	A	0.9597
3100	3.225	1.915	A	0.9597
3099	3.226	2.3	A	0.9597
3096	3.23	7.112	A	0.9597
3087	3.239	16.43	A	0.9597
3084	3.242	15.01	A	0.9597
3083	3.244	15.7	A	0.9597
3083	3.244	9.675	A	0.9597
3078	3.249	7.746	A	0.9597
3075	3.252	0.4196	A	0.9597
3072	3.255	0.0677	A	0.9597
1611	6.206	1.413	A	0.9691
1611	6.209	29.7	A	0.9691
1607	6.224	37.29	A	0.9691
1597	6.261	77.63	A	0.9691
1591	6.285	384.8	A	0.9691
1589	6.295	38.03	A	0.9691
1581	6.325	350.1	A	0.9691
1578	6.339	13.75	A	0.9691
1571	6.366	16.52	A	0.9691
1568	6.378	400.2	A	0.9691
1564	6.395	29.58	A	0.9691
1542	6.485	12.73	A	0.9691
1534	6.518	2.186	A	0.9691
1531	6.53	50.5	A	0.9691
1523	6.566	63.37	A	0.9691
1507	6.637	214.9	A	0.9691
1502	6.656	166.7	A	0.9691
1495	6.69	136.4	A	0.9691
1486	6.731	20.37	A	0.9691
1477	6.769	2.995	A	0.9691
1474	6.784	81.74	A	0.9691
1470	6.803	13.96	A	0.9691
1466	6.819	30.39	A	0.9691
1451	6.889	32.02	A	0.9691
1444	6.924	11.88	A	0.9691
1437	6.958	5.621	A	0.9691
1420	7.044	24.44	A	0.9691
1415	7.065	2.271	A	0.9691
1399	7.147	3.655	A	0.9691
1397	7.159	106.9	A	0.9691
1378	7.254	11.5	A	0.9691
1371	7.293	37.47	A	0.9691
1368	7.311	31.41	A	0.9691
1363	7.336	44.69	A	0.9691
1356	7.375	32.57	A	0.9691
1351	7.401	65.61	A	0.9691
1342	7.449	4.511	A	0.9691
1339	7.466	86.02	A	0.9691
1334	7.494	62.72	A	0.9691
1328	7.532	84.94	A	0.9691
1326	7.543	12.84	A	0.9691
1323	7.561	5.317	A	0.9691
1317	7.596	182.1	A	0.9691
1304	7.668	288.8	A	0.9691
1301	7.687	8.281	A	0.9691
1282	7.799	91.44	A	0.9691
1276	7.835	6.377	A	0.9691
1272	7.864	13.66	A	0.9691
1259	7.944	117.3	A	0.9691
1258	7.952	11.23	A	0.9691
1255	7.967	212.1	A	0.9691
1247	8.02	93.16	A	0.9691
1243	8.047	4.973	A	0.9691
1237	8.087	581.3	A	0.9691
1225	8.165	18.98	A	0.9691
1213	8.246	8.892	A	0.9691
1207	8.284	156.8	A	0.9691
1194	8.376	13.79	A	0.9691
1178	8.486	0.7517	A	0.9691
1176	8.504	44.58	A	0.9691
1171	8.541	1.108	A	0.9691
1165	8.581	1.197	A	0.9691
1143	8.751	8.298	A	0.9691
1136	8.8	4.535	A	0.9691
1119	8.936	3.433	A	0.9691
1114	8.973	106.2	A	0.9691
1110	9.01	13.06	A	0.9691
1101	9.082	7.068	A	0.9691
1090	9.171	2.209	A	0.9691
1079	9.269	0.9471	A	0.9691
1071	9.334	1.8	A	0.9794
1069	9.355	2.529	A	0.9794
1061	9.424	15.07	A	0.9794
1050	9.524	9.706	A	0.9794
1035	9.661	3.29	A	0.9794
999.7	10	2.642	A	0.9794
998.8	10.01	2.149	A	0.9794
989	10.11	1.654	A	0.9794
980.2	10.2	0.0337	A	0.9794
974.5	10.26	0.0535	A	0.9794
967	10.34	0.084	A	0.9794
963.6	10.38	0.046	A	0.9794
959.7	10.42	0.0638	A	0.9794
940.5	10.63	0.0887	A	0.9794
931.6	10.73	0.0608	A	0.9794
927.1	10.79	0.645	A	0.9794
924.1	10.82	1.173	A	0.9794
919.2	10.88	0.0869	A	0.9794
894.6	11.18	0.0411	A	0.9794
888.9	11.25	7.323	A	0.9794
887.5	11.27	0.0488	A	0.9794
879.2	11.37	0.1157	A	0.9794
871.9	11.47	11.61	A	0.9794
854.6	11.7	0.7506	A	0.9794
852.9	11.72	0.0691	A	0.9794
848.3	11.79	20.82	A	0.9794
826.9	12.09	2.743	A	0.9794
824.1	12.14	15.52	A	0.9794
807.4	12.38	13.18	A	0.9794
803.7	12.44	0.0921	A	0.9794
798.1	12.53	12.85	A	0.9794
794.7	12.58	6.492	A	0.9794
793.4	12.6	8.552	A	0.9794
786	12.72	78.56	A	0.9794
773.3	12.93	11.5	A	0.9794
759.3	13.17	37.84	A	0.9794
757.4	13.2	30.25	A	0.9794
756.5	13.22	62.77	A	0.9794
745.6	13.41	0.0715	A	0.9794
742.6	13.47	28.3	A	0.9794
728.3	13.73	1.603	A	0.9794
724.2	13.81	0.2439	A	0.9794
723.5	13.82	10.93	A	0.9794
715.4	13.98	2.041	A	0.9794
711.3	14.06	30.03	A	0.9794
709.7	14.09	1.144	A	0.9794
706.9	14.15	16.04	A	0.9794
704.5	14.19	0.1752	A	0.9794
681.8	14.67	1.341	A	0.9794
669.4	14.94	1.071	A	0.9794
667.5	14.98	1.596	A	0.9794
649.7	15.39	0.4974	A	0.9794
646.1	15.48	4.005	A	0.9794
641.5	15.59	31.89	A	0.9794
627.5	15.94	0.1263	A	0.9794
625.5	15.99	2.192	A	0.9794
613.3	16.3	0.2209	A	0.9794
612.6	16.32	1.323	A	0.9794
612.1	16.34	4.336	A	0.9794
605.3	16.52	0.5372	A	0.9794
595.2	16.8	1.167	A	0.9794
579.1	17.27	0.883	A	0.9794
570.8	17.52	0.5345	A	0.9794
567.9	17.61	6.883	A	0.9794
551.6	18.13	4.217	A	0.9794
550.3	18.17	2.311	A	0.9794
537	18.62	7.529	A	0.9794
532.8	18.77	1.446	A	0.9794
529.9	18.87	0.7008	A	0.9794
522.9	19.12	0.8676	A	0.9794
493.2	20.28	0.7565	A	0.9794
487.4	20.52	1.243	A	0.9794
486	20.58	0.1094	A	0.9794
480.2	20.82	0.1954	A	0.9794
476.3	20.99	1.815	A	0.9794
466.4	21.44	0.2349	A	0.9794
452.8	22.08	0.0767	A	0.9794
440.4	22.71	2.07	A	0.9794
435.7	22.95	0.2967	A	0.9794
431.5	23.18	0.7687	A	0.9794
421.2	23.74	1.316	A	0.9794
412.7	24.23	4.913	A	0.9794
389.4	25.68	0.1864	A	0.9794
362.9	27.55	3.232	A	0.9794
362	27.63	10.89	A	0.9794
343.5	29.11	0.0588	A	0.9794
328.4	30.45	8.363	A	0.9794
324.6	30.81	0.783	A	0.9794
315.6	31.69	4.104	A	0.9794
306.7	32.61	0.2511	A	0.9794
293	34.13	0.1959	A	0.9794
283.7	35.25	0.2264	A	0.9794
278.2	35.95	2.948	A	0.9794
266.9	37.47	0.1438	A	0.9794
262.8	38.05	0.6376	A	0.9794
228.1	43.85	0.0524	A	0.9794
212.1	47.16	0.1899	A	0.9794
189.4	52.81	0.3452	A	0.9794
187.9	53.22	1.885	A	0.9794
152.7	65.49	1.724	A	0.9794
125.9	79.45	0.4868	A	0.9794
123.8	80.77	1.598	A	0.9794
119.4	83.75	0.4051	A	0.9794
110.3	90.65	0.6785	A	0.9794
100.2	99.82	0.9711	A	0.9794
80.34	124.5	0.9877	A	0.9794
67.92	147.2	0.1095	A	0.9794
55.19	181.2	0.2253	A	0.9794
34.02	293.9	0.1071	A	0.9794
22.03	453.8	0.1371	A	0.9794
14.6	685	0.0097	A	0.9794
8.04	1244	0.004	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