NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3143	3.182	10.94	A	0.9597
3136	3.189	2.246	A	0.9597
3134	3.191	25.94	A	0.9597
3113	3.212	43.88	A	0.9597
3111	3.214	33.14	A	0.9597
3110	3.216	23.97	A	0.9597
3108	3.217	52.85	A	0.9597
3100	3.226	2.566	A	0.9597
3097	3.229	4.975	A	0.9597
3096	3.23	20.5	A	0.9597
3093	3.233	27.73	A	0.9597
3093	3.233	3.151	A	0.9597
3092	3.234	13.09	A	0.9597
3091	3.235	1.613	A	0.9597
3089	3.237	1.378	A	0.9597
3088	3.238	1.412	A	0.9597
3083	3.243	9.435	A	0.9597
3074	3.253	34.17	A	0.9597
3073	3.254	38.27	A	0.9597
3072	3.255	34.27	A	0.9597
3064	3.264	37.51	A	0.9597
3063	3.264	15.55	A	0.9597
3062	3.265	7.226	A	0.9597
3059	3.269	0.8503	A	0.9597
3059	3.269	0.6331	A	0.9597
3058	3.27	0.4913	A	0.9597
1619	6.179	0.5153	A	0.9691
1615	6.192	0.8585	A	0.9691
1612	6.203	0.6784	A	0.9691
1610	6.211	3.68	A	0.9691
1604	6.234	1.118	A	0.9691
1603	6.24	1.409	A	0.9691
1601	6.248	9.757	A	0.9691
1598	6.257	4.683	A	0.9691
1598	6.258	26.8	A	0.9691
1591	6.285	3.126	A	0.9691
1586	6.305	6.508	A	0.9691
1583	6.318	0.8577	A	0.9691
1581	6.327	0.3665	A	0.9691
1576	6.343	0.1842	A	0.9691
1570	6.369	2.065	A	0.9691
1542	6.485	1.163	A	0.9691
1539	6.498	5.646	A	0.9691
1524	6.561	12.49	A	0.9691
1503	6.654	11.13	A	0.9691
1500	6.668	18.77	A	0.9691
1496	6.683	10.46	A	0.9691
1491	6.706	1.643	A	0.9691
1485	6.732	8.429	A	0.9691
1475	6.778	4.92	A	0.9691
1468	6.812	4.181	A	0.9691
1457	6.864	5.924	A	0.9691
1455	6.873	0.6713	A	0.9691
1447	6.91	7.338	A	0.9691
1444	6.926	26.86	A	0.9691
1436	6.962	55.71	A	0.9691
1429	6.999	2.265	A	0.9691
1405	7.118	9.889	A	0.9691
1404	7.122	3.59	A	0.9691
1397	7.156	73.62	A	0.9691
1379	7.25	4.999	A	0.9691
1367	7.317	3.059	A	0.9691
1357	7.37	0.5867	A	0.9691
1351	7.404	7.215	A	0.9691
1345	7.435	4.243	A	0.9691
1342	7.451	4.648	A	0.9691
1340	7.464	2.173	A	0.9691
1336	7.485	0.7711	A	0.9691
1331	7.513	0.8032	A	0.9691
1328	7.533	0.4007	A	0.9691
1325	7.545	3.626	A	0.9691
1321	7.571	1.06	A	0.9691
1316	7.599	0.99	A	0.9691
1314	7.609	7.918	A	0.9691
1307	7.652	0.0199	A	0.9691
1301	7.686	1.88	A	0.9691
1296	7.717	0.9481	A	0.9691
1283	7.793	2.952	A	0.9691
1276	7.839	3.168	A	0.9691
1271	7.87	2.499	A	0.9691
1265	7.905	0.7854	A	0.9691
1262	7.921	2.204	A	0.9691
1254	7.978	1.39	A	0.9691
1243	8.044	1.45	A	0.9691
1238	8.075	0.6191	A	0.9691
1231	8.123	0.5561	A	0.9691
1229	8.139	2.317	A	0.9691
1221	8.189	0.9767	A	0.9691
1211	8.258	1.554	A	0.9691
1209	8.27	0.5347	A	0.9691
1191	8.395	1.045	A	0.9691
1179	8.479	2.346	A	0.9691
1176	8.501	1.785	A	0.9691
1172	8.529	3.889	A	0.9691
1167	8.568	0.5906	A	0.9691
1164	8.592	0.1579	A	0.9691
1145	8.737	1.56	A	0.9691
1131	8.845	0.2158	A	0.9691
1124	8.896	0.1464	A	0.9691
1119	8.936	4.084	A	0.9691
1111	9.002	3.91	A	0.9691
1107	9.03	0.1911	A	0.9691
1106	9.045	1.952	A	0.9691
1088	9.188	1.214	A	0.9691
1087	9.199	0.3344	A	0.9794
1080	9.257	0.8709	A	0.9691
1074	9.31	2.765	A	0.9794
1070	9.35	4.521	A	0.9794
1064	9.4	4.822	A	0.9794
1046	9.562	1.087	A	0.9794
1038	9.636	2.601	A	0.9794
1008	9.922	0.002	A	0.9794
1006	9.936	1.991	A	0.9794
999.1	10.01	0.7894	A	0.9794
991.6	10.08	0.3418	A	0.9794
958.9	10.43	0.0002	A	0.9794
956.5	10.46	0.006	A	0.9794
953.1	10.49	0.0058	A	0.9794
944.2	10.59	0.3417	A	0.9794
939.3	10.65	0.4336	A	0.9794
935.2	10.69	0.0475	A	0.9794
931.6	10.73	0.0047	A	0.9794
920.4	10.87	1.456	A	0.9794
913.4	10.95	0.7425	A	0.9794
909.1	11	0.0938	A	0.9794
905.1	11.05	0.0921	A	0.9794
889.4	11.24	2.286	A	0.9794
874.5	11.43	0.2001	A	0.9794
872.8	11.46	0.0379	A	0.9794
860.3	11.62	0.9779	A	0.9794
856.8	11.67	0.8338	A	0.9794
852.6	11.73	0.0256	A	0.9794
850.9	11.75	1.679	A	0.9794
850	11.76	0.2941	A	0.9794
846.7	11.81	0.5387	A	0.9794
840.1	11.9	2.552	A	0.9794
837.4	11.94	0.4478	A	0.9794
818	12.23	4.923	A	0.9794
812.3	12.31	39.42	A	0.9794
805.4	12.42	3.037	A	0.9794
801.6	12.48	1.076	A	0.9794
798.4	12.52	8.388	A	0.9794
794.4	12.59	4.821	A	0.9794
783.4	12.76	70.04	A	0.9794
780.5	12.81	2.139	A	0.9794
767.2	13.03	0.0959	A	0.9794
759.8	13.16	0.4438	A	0.9794
756.3	13.22	0.3118	A	0.9794
754.2	13.26	88.73	A	0.9794
753.9	13.26	25.58	A	0.9794
746.4	13.4	1.851	A	0.9794
743	13.46	21.56	A	0.9794
734.9	13.61	1.188	A	0.9794
730.8	13.68	0.7913	A	0.9794
728.7	13.72	0.5685	A	0.9794
722.8	13.83	0.8092	A	0.9794
718.8	13.91	0.5225	A	0.9794
714	14	0.0399	A	0.9794
712	14.05	13.15	A	0.9794
710.4	14.08	6.113	A	0.9794
696.5	14.36	2.191	A	0.9794
693.4	14.42	3.855	A	0.9794
679.6	14.71	0.1498	A	0.9794
674.2	14.83	0.6149	A	0.9794
661.4	15.12	1.24	A	0.9794
657.6	15.21	0.0711	A	0.9794
649.5	15.4	0.11	A	0.9794
646.6	15.46	0.1318	A	0.9794
627.4	15.94	10.04	A	0.9794
624.3	16.02	0.6799	A	0.9794
622.1	16.07	3.848	A	0.9794
620.7	16.11	1.28	A	0.9794
618.3	16.17	0.9991	A	0.9794
607.8	16.45	0.8489	A	0.9794
594.4	16.82	0.6412	A	0.9794
592.2	16.89	0.1902	A	0.9794
584.9	17.1	0.5226	A	0.9794
556	17.99	0.9397	A	0.9794
552.6	18.1	23.33	A	0.9794
549.8	18.19	0.209	A	0.9794
547.5	18.27	2.191	A	0.9794
543.3	18.4	0.7434	A	0.9794
540.3	18.51	0.2206	A	0.9794
535.4	18.68	0.5883	A	0.9794
530.9	18.83	2.691	A	0.9794
514.2	19.45	0.2129	A	0.9794
513.1	19.49	0.9092	A	0.9794
497.5	20.1	3.253	A	0.9794
485.7	20.59	0.1519	A	0.9794
469.7	21.29	2.742	A	0.9794
459.2	21.78	0.2276	A	0.9794
456.5	21.9	0.2375	A	0.9794
452.4	22.11	0.1462	A	0.9794
438.4	22.81	0.2317	A	0.9794
435.8	22.94	0.7108	A	0.9794
433.9	23.05	2.142	A	0.9794
428	23.37	0.8365	A	0.9794
414.8	24.11	0.2276	A	0.9794
405.6	24.65	0.6412	A	0.9794
402.4	24.85	0.5807	A	0.9794
395.9	25.26	0.8191	A	0.9794
367	27.25	0.1411	A	0.9794
344	29.07	0.0428	A	0.9794
343	29.15	0.0718	A	0.9794
330.3	30.28	0.3921	A	0.9794
326.8	30.6	0.1719	A	0.9794
323.1	30.95	0.6884	A	0.9794
303	33	0.9868	A	0.9794
287.4	34.79	0.0135	A	0.9794
278.6	35.89	0.0046	A	0.9794
275.3	36.32	0.1666	A	0.9794
269.9	37.05	0.0262	A	0.9794
261.1	38.3	0.103	A	0.9794
235.3	42.5	0.6223	A	0.9794
218.2	45.83	0.1861	A	0.9794
203.6	49.11	0.246	A	0.9794
175.5	56.99	0.0964	A	0.9794
154.6	64.68	0.1315	A	0.9794
153.2	65.27	0.2392	A	0.9794
139.1	71.88	0.3733	A	0.9794
129.9	77	0.0351	A	0.9794
127.4	78.5	0.065	A	0.9794
117	85.48	0.0175	A	0.9794
111.7	89.55	0.2864	A	0.9794
77.33	129.3	1.353	A	0.9794
74.7	133.9	0.1494	A	0.9794
70.46	141.9	0.0522	A	0.9794
62.16	160.9	0.0523	A	0.9794
53.83	185.8	0.1816	A	0.9794
41.66	240	0.0284	A	0.9794
24.8	403.2	0.0208	A	0.9794
11.97	835.4	0.0044	A	0.9794
8.775	1140	0.003	A	0.9794
7.82	1279	0.0023	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