NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3143	3.182	10.25	A	0.9597
3132	3.193	14.1	A	0.9597
3122	3.203	14.2	A	0.9597
3114	3.211	41.49	A	0.9597
3113	3.212	75.76	A	0.9597
3110	3.216	31.12	A	0.9597
3108	3.217	37.61	A	0.9597
3106	3.219	5.891	A	0.9597
3105	3.221	1.665	A	0.9597
3097	3.229	12.7	A	0.9597
3095	3.231	3.354	A	0.9597
3093	3.233	4.276	A	0.9597
3093	3.233	17.08	A	0.9597
3092	3.235	21.41	A	0.9597
3091	3.235	2.448	A	0.9597
3090	3.236	0.1881	A	0.9597
3088	3.239	3.81	A	0.9597
3084	3.243	1.208	A	0.9597
3083	3.244	1.09	A	0.9597
3073	3.254	20.39	A	0.9597
3073	3.254	51.29	A	0.9597
3072	3.255	53.99	A	0.9597
3063	3.264	3.586	A	0.9597
3063	3.265	32.96	A	0.9597
3063	3.265	11.24	A	0.9597
3059	3.269	2.293	A	0.9597
3059	3.269	1.143	A	0.9597
3059	3.27	0.5639	A	0.9597
1616	6.188	1.108	A	0.9691
1616	6.189	0.002	A	0.9691
1615	6.19	0.2303	A	0.9691
1612	6.202	1.164	A	0.9691
1609	6.217	2.93	A	0.9691
1604	6.234	6.266	A	0.9691
1603	6.24	0.4716	A	0.9691
1600	6.248	21.15	A	0.9691
1597	6.262	3.23	A	0.9691
1593	6.276	0.1217	A	0.9691
1590	6.29	0.114	A	0.9691
1589	6.293	0.4411	A	0.9691
1585	6.308	5.685	A	0.9691
1585	6.309	0.4823	A	0.9691
1566	6.388	0.049	A	0.9691
1562	6.401	0.915	A	0.9691
1553	6.44	8.373	A	0.9691
1551	6.448	29.24	A	0.9691
1536	6.511	5.397	A	0.9691
1524	6.562	1.122	A	0.9691
1507	6.636	6.089	A	0.9691
1495	6.691	0.5362	A	0.9691
1494	6.694	11.15	A	0.9691
1490	6.711	14.43	A	0.9691
1480	6.758	12.11	A	0.9691
1476	6.773	6.712	A	0.9691
1475	6.78	8.882	A	0.9691
1471	6.798	0.6708	A	0.9691
1461	6.847	6.235	A	0.9691
1458	6.861	24.19	A	0.9691
1443	6.932	4.498	A	0.9691
1441	6.942	37.91	A	0.9691
1438	6.955	40.84	A	0.9691
1419	7.048	18.16	A	0.9691
1414	7.072	3.771	A	0.9691
1407	7.108	12.11	A	0.9691
1389	7.2	31.15	A	0.9691
1382	7.235	19.06	A	0.9691
1379	7.251	3.029	A	0.9691
1374	7.278	4.509	A	0.9691
1369	7.304	4.588	A	0.9691
1361	7.349	7.126	A	0.9691
1349	7.415	0.6716	A	0.9691
1342	7.451	4.988	A	0.9691
1340	7.463	4.945	A	0.9691
1340	7.465	0.017	A	0.9691
1335	7.49	1.012	A	0.9691
1334	7.498	0.2224	A	0.9691
1330	7.52	0.6584	A	0.9691
1328	7.528	7.734	A	0.9691
1320	7.577	0.5878	A	0.9691
1316	7.6	2.568	A	0.9691
1311	7.627	0.3738	A	0.9691
1307	7.652	0.6916	A	0.9691
1300	7.692	2.957	A	0.9691
1298	7.706	2.385	A	0.9691
1285	7.782	0.0616	A	0.9691
1281	7.809	0.6819	A	0.9691
1277	7.832	2.276	A	0.9691
1272	7.863	2.781	A	0.9691
1267	7.892	4.367	A	0.9691
1261	7.933	2.86	A	0.9691
1257	7.958	3.71	A	0.9691
1253	7.978	11.53	A	0.9691
1253	7.983	3.115	A	0.9691
1245	8.03	2.728	A	0.9691
1236	8.089	6.74	A	0.9691
1233	8.112	1.795	A	0.9691
1216	8.221	2.056	A	0.9691
1201	8.324	0.1008	A	0.9691
1195	8.365	0.1485	A	0.9691
1193	8.381	0.0386	A	0.9691
1192	8.391	0.1719	A	0.9691
1174	8.521	0.8701	A	0.9691
1172	8.53	0.6517	A	0.9691
1170	8.548	5.524	A	0.9691
1165	8.581	0.1232	A	0.9691
1153	8.67	0.2331	A	0.9691
1145	8.737	0.5751	A	0.9691
1131	8.845	0.0865	A	0.9691
1126	8.881	2.607	A	0.9691
1122	8.912	5.38	A	0.9691
1113	8.987	0.3975	A	0.9691
1108	9.025	1.197	A	0.9691
1097	9.115	0.449	A	0.9691
1090	9.173	0.029	A	0.9691
1090	9.175	0.6823	A	0.9691
1082	9.243	0.0387	A	0.9794
1072	9.329	0.2975	A	0.9794
1069	9.355	2.832	A	0.9794
1064	9.398	6.2	A	0.9794
1060	9.436	4.936	A	0.9794
1054	9.491	0.952	A	0.9794
1030	9.713	0.0626	A	0.9794
1007	9.928	1.27	A	0.9794
1006	9.938	1.134	A	0.9794
996.6	10.03	0.5583	A	0.9794
991.2	10.09	0.0643	A	0.9794
958.7	10.43	0.005	A	0.9794
958	10.44	0.0008	A	0.9794
955.9	10.46	0.0041	A	0.9794
947.5	10.55	0.1367	A	0.9794
942.2	10.61	0.7307	A	0.9794
941	10.63	0.1254	A	0.9794
940.3	10.63	0.1472	A	0.9794
925.3	10.81	0.0424	A	0.9794
917.3	10.9	1.093	A	0.9794
915.9	10.92	0.3347	A	0.9794
905	11.05	0.5242	A	0.9794
898.5	11.13	2.434	A	0.9794
891.9	11.21	0.0263	A	0.9794
881.2	11.35	0.5098	A	0.9794
877.2	11.4	0.2358	A	0.9794
873.7	11.45	1.886	A	0.9794
871.6	11.47	2.654	A	0.9794
869.2	11.51	0.524	A	0.9794
856.6	11.67	5.396	A	0.9794
850.3	11.76	4.227	A	0.9794
846.4	11.81	0.1628	A	0.9794
845.1	11.83	1.62	A	0.9794
843.1	11.86	12.77	A	0.9794
832.1	12.02	2.818	A	0.9794
819.6	12.2	0.6523	A	0.9794
817	12.24	1.709	A	0.9794
807.2	12.39	0.4501	A	0.9794
802.5	12.46	7.393	A	0.9794
802.1	12.47	5.362	A	0.9794
797.1	12.55	9.405	A	0.9794
794.1	12.59	54.08	A	0.9794
790.6	12.65	22.54	A	0.9794
777.3	12.87	0.5808	A	0.9794
774.8	12.91	0.1118	A	0.9794
765.6	13.06	3.109	A	0.9794
759.8	13.16	3.791	A	0.9794
755.9	13.23	1.359	A	0.9794
753.5	13.27	134.7	A	0.9794
753.3	13.28	15.91	A	0.9794
751.5	13.31	5.284	A	0.9794
745.4	13.42	2.19	A	0.9794
740.8	13.5	2.774	A	0.9794
738.5	13.54	22.82	A	0.9794
734.6	13.61	2.339	A	0.9794
724.7	13.8	0.3987	A	0.9794
723.4	13.82	0.4806	A	0.9794
715.5	13.98	0.1191	A	0.9794
711.9	14.05	0.3477	A	0.9794
704	14.2	3.013	A	0.9794
702.2	14.24	1.93	A	0.9794
698.8	14.31	1.739	A	0.9794
696.7	14.35	0.2981	A	0.9794
681.7	14.67	7.257	A	0.9794
662.3	15.1	1.082	A	0.9794
661	15.13	0.9328	A	0.9794
657.8	15.2	1.41	A	0.9794
649	15.41	0.1864	A	0.9794
648.1	15.43	0.2615	A	0.9794
630.7	15.85	9.893	A	0.9794
627	15.95	1.05	A	0.9794
626	15.97	0.6529	A	0.9794
616.1	16.23	0.94	A	0.9794
615.3	16.25	5.731	A	0.9794
610.6	16.38	2.23	A	0.9794
608.7	16.43	0.6267	A	0.9794
603	16.58	0.0641	A	0.9794
595.9	16.78	0.1232	A	0.9794
586.9	17.04	0.5791	A	0.9794
580.2	17.23	0.0654	A	0.9794
571	17.51	11.3	A	0.9794
565.6	17.68	1.751	A	0.9794
556.1	17.98	0.0652	A	0.9794
551.4	18.14	0.4649	A	0.9794
543.3	18.41	2.775	A	0.9794
539.7	18.53	0.11	A	0.9794
527	18.97	0.1568	A	0.9794
520.4	19.22	20.59	A	0.9794
508.9	19.65	0.3648	A	0.9794
497.9	20.08	0.2469	A	0.9794
496.6	20.14	0.057	A	0.9794
491.8	20.33	7.238	A	0.9794
483.1	20.7	0.607	A	0.9794
481.6	20.76	0.0212	A	0.9794
467.8	21.38	0.0358	A	0.9794
466.7	21.43	2.474	A	0.9794
462.2	21.64	0.1618	A	0.9794
452.8	22.08	0.2193	A	0.9794
449.9	22.23	0.1619	A	0.9794
448.7	22.29	3.042	A	0.9794
431.4	23.18	0.3862	A	0.9794
429.3	23.29	1.358	A	0.9794
419	23.87	0.3216	A	0.9794
404.8	24.71	0.0245	A	0.9794
402.3	24.86	0.2957	A	0.9794
393.6	25.4	0.2543	A	0.9794
377.6	26.48	0.9383	A	0.9794
351.5	28.45	0.1956	A	0.9794
341.5	29.28	0.4574	A	0.9794
330	30.3	0.4891	A	0.9794
326.1	30.66	0.1524	A	0.9794
319.6	31.29	0.0144	A	0.9794
304.7	32.82	0.1087	A	0.9794
301	33.22	0.0428	A	0.9794
298.2	33.54	0.0561	A	0.9794
296.4	33.74	0.0435	A	0.9794
292.1	34.24	0.1929	A	0.9794
274.5	36.43	0.2351	A	0.9794
271.8	36.79	0.3824	A	0.9794
251.5	39.76	0.8832	A	0.9794
232.2	43.07	0.2059	A	0.9794
208.7	47.91	0.2208	A	0.9794
197.9	50.52	0.0858	A	0.9794
181.5	55.11	0.2719	A	0.9794
170.9	58.51	0.0492	A	0.9794
151.1	66.2	0.139	A	0.9794
143.2	69.82	0.1381	A	0.9794
141.2	70.81	0.0981	A	0.9794
132.7	75.38	0.0542	A	0.9794
124.3	80.43	0.4188	A	0.9794
117.7	85	1.329	A	0.9794
112.3	89.06	0.5711	A	0.9794
87.66	114.1	0.301	A	0.9794
75.65	132.2	0.0058	A	0.9794
71.57	139.7	0.0057	A	0.9794
66.69	149.9	0.0455	A	0.9794
49.99	200	0.1802	A	0.9794
44.11	226.7	0.227	A	0.9794
34.04	293.8	0.0341	A	0.9794
26.95	371.1	0.0336	A	0.9794
17.32	577.3	0.0079	A	0.9794
10.99	910.2	0.0067	A	0.9794
6.947	1439	0.0044	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