NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3145	3.18	9.17	A	0.9597
3115	3.21	63.09	A	0.9597
3114	3.211	55.49	A	0.9597
3113	3.213	33.52	A	0.9597
3111	3.215	6.966	A	0.9597
3110	3.215	42.47	A	0.9597
3110	3.216	28.85	A	0.9597
3107	3.219	1.377	A	0.9597
3105	3.221	7.283	A	0.9597
3099	3.227	9.249	A	0.9597
3096	3.23	5.325	A	0.9597
3094	3.232	2.516	A	0.9597
3093	3.233	1.769	A	0.9597
3090	3.236	3.042	A	0.9597
3090	3.237	1.931	A	0.9597
3087	3.24	1.672	A	0.9597
3084	3.243	7.612	A	0.9597
3083	3.243	1.911	A	0.9597
3081	3.246	4.973	A	0.9597
3073	3.254	8.518	A	0.9597
3073	3.254	92.99	A	0.9597
3063	3.265	16.7	A	0.9597
3063	3.265	19.27	A	0.9597
3063	3.265	31.16	A	0.9597
3059	3.269	1.246	A	0.9597
3059	3.269	1.231	A	0.9597
1615	6.191	1.149	A	0.9691
1615	6.192	1.48	A	0.9691
1609	6.215	5.977	A	0.9691
1605	6.229	2.915	A	0.9691
1605	6.23	8.983	A	0.9691
1603	6.24	13.98	A	0.9691
1602	6.244	6.352	A	0.9691
1601	6.247	4.411	A	0.9691
1596	6.267	27.5	A	0.9691
1594	6.275	9.005	A	0.9691
1592	6.28	0.5599	A	0.9691
1588	6.299	1.076	A	0.9691
1585	6.31	0.4202	A	0.9691
1584	6.313	1.577	A	0.9691
1569	6.372	1.601	A	0.9691
1557	6.423	0.6318	A	0.9691
1552	6.444	0.0695	A	0.9691
1544	6.478	3.506	A	0.9691
1541	6.489	0.5873	A	0.9691
1525	6.558	2.042	A	0.9691
1502	6.657	4.384	A	0.9691
1498	6.677	0.1115	A	0.9691
1493	6.699	7.552	A	0.9691
1491	6.708	4.005	A	0.9691
1485	6.734	4.114	A	0.9691
1478	6.767	0.3192	A	0.9691
1473	6.79	8.236	A	0.9691
1470	6.802	5.204	A	0.9691
1460	6.848	4.006	A	0.9691
1451	6.89	35.51	A	0.9691
1442	6.937	0.413	A	0.9691
1437	6.96	23.97	A	0.9691
1422	7.034	71.38	A	0.9691
1416	7.062	20.33	A	0.9691
1402	7.134	6.168	A	0.9691
1399	7.146	19.72	A	0.9691
1395	7.169	15.47	A	0.9691
1385	7.223	3.208	A	0.9691
1370	7.298	2.115	A	0.9691
1368	7.31	5.342	A	0.9691
1361	7.35	0.1044	A	0.9691
1357	7.37	0.3376	A	0.9691
1354	7.385	3.566	A	0.9691
1349	7.416	6.335	A	0.9691
1347	7.424	1.615	A	0.9691
1342	7.451	4.436	A	0.9691
1339	7.471	0.182	A	0.9691
1333	7.503	0.5074	A	0.9691
1332	7.508	0.86	A	0.9691
1327	7.538	2.562	A	0.9691
1324	7.552	7.946	A	0.9691
1320	7.574	8.681	A	0.9691
1312	7.623	0.9094	A	0.9691
1306	7.658	0.0164	A	0.9691
1302	7.678	5.088	A	0.9691
1296	7.718	5.4	A	0.9691
1287	7.772	4.758	A	0.9691
1282	7.797	1.291	A	0.9691
1271	7.866	3.478	A	0.9691
1269	7.877	7.977	A	0.9691
1263	7.917	7.893	A	0.9691
1262	7.926	0.205	A	0.9691
1254	7.974	2.978	A	0.9691
1250	7.999	1.033	A	0.9691
1247	8.016	1.242	A	0.9691
1241	8.058	1.228	A	0.9691
1234	8.101	0.7402	A	0.9691
1227	8.148	0.3183	A	0.9691
1224	8.168	3.695	A	0.9691
1219	8.203	0.8289	A	0.9691
1215	8.228	0.4119	A	0.9691
1194	8.377	0.8593	A	0.9691
1180	8.475	4.123	A	0.9691
1178	8.491	0.1451	A	0.9691
1171	8.543	1.34	A	0.9691
1166	8.574	1.696	A	0.9691
1158	8.633	0.0466	A	0.9691
1153	8.676	0.6217	A	0.9691
1141	8.762	0.3437	A	0.9691
1135	8.808	0.732	A	0.9691
1123	8.905	5.458	A	0.9691
1114	8.978	3.293	A	0.9691
1110	9.007	3.941	A	0.9691
1107	9.034	2.291	A	0.9691
1095	9.132	0.1974	A	0.9691
1083	9.235	0.7525	A	0.9794
1079	9.265	0.5751	A	0.9691
1076	9.29	0.3261	A	0.9794
1072	9.33	2.616	A	0.9794
1064	9.394	1.927	A	0.9794
1061	9.427	5.149	A	0.9794
1040	9.616	0.1633	A	0.9794
1031	9.699	0.8293	A	0.9794
1006	9.939	0.0622	A	0.9794
1006	9.941	0.7003	A	0.9794
990.2	10.1	0.8749	A	0.9794
957.9	10.44	0.0088	A	0.9794
957.7	10.44	0.0055	A	0.9794
947.7	10.55	2.265	A	0.9794
942.2	10.61	0.0985	A	0.9794
940.7	10.63	0.1012	A	0.9794
938.8	10.65	0.5313	A	0.9794
923.3	10.83	0.084	A	0.9794
919.7	10.87	0.0987	A	0.9794
911.8	10.97	0.0312	A	0.9794
911.1	10.98	0.6066	A	0.9794
905.7	11.04	0.0331	A	0.9794
899.1	11.12	1.683	A	0.9794
898.7	11.13	2.729	A	0.9794
888.5	11.25	0.0165	A	0.9794
869	11.51	1.024	A	0.9794
864.8	11.56	0.6861	A	0.9794
862.9	11.59	0.2163	A	0.9794
858.7	11.65	0.0426	A	0.9794
855.7	11.69	8.344	A	0.9794
846.4	11.82	0.0589	A	0.9794
844.9	11.84	0.0034	A	0.9794
842.9	11.86	0.8879	A	0.9794
813.1	12.3	2.268	A	0.9794
811.4	12.32	16.83	A	0.9794
805.7	12.41	13.16	A	0.9794
804.8	12.42	3.08	A	0.9794
798.7	12.52	19.92	A	0.9794
795.5	12.57	0.5294	A	0.9794
794.4	12.59	31.87	A	0.9794
794.2	12.59	20.8	A	0.9794
789	12.67	38.85	A	0.9794
786.9	12.71	0.0313	A	0.9794
783.5	12.76	17.14	A	0.9794
762.3	13.12	1.304	A	0.9794
757.7	13.2	14.96	A	0.9794
756.5	13.22	71.5	A	0.9794
747.4	13.38	15.51	A	0.9794
746	13.4	33.94	A	0.9794
742.3	13.47	0.4088	A	0.9794
736.7	13.57	1.161	A	0.9794
733.1	13.64	2.68	A	0.9794
731.1	13.68	3.371	A	0.9794
728.7	13.72	0.0147	A	0.9794
724.6	13.8	0.3321	A	0.9794
723.7	13.82	1.984	A	0.9794
722.1	13.85	1.855	A	0.9794
712.7	14.03	0.1773	A	0.9794
711.5	14.06	0.0726	A	0.9794
693.4	14.42	2.746	A	0.9794
686.6	14.56	0.2084	A	0.9794
685.5	14.59	0.0816	A	0.9794
681.7	14.67	2.64	A	0.9794
669.7	14.93	0.5471	A	0.9794
660.9	15.13	0.1235	A	0.9794
659.8	15.16	0.0288	A	0.9794
635.9	15.73	0.0248	A	0.9794
632.4	15.81	7.471	A	0.9794
632.2	15.82	1.946	A	0.9794
627.3	15.94	3.212	A	0.9794
622	16.08	4.853	A	0.9794
617.8	16.19	1.776	A	0.9794
613.6	16.3	0.3668	A	0.9794
612.7	16.32	2.922	A	0.9794
612.4	16.33	3.367	A	0.9794
609.9	16.4	0.2823	A	0.9794
603.3	16.58	0.4632	A	0.9794
582.1	17.18	0.7647	A	0.9794
573.9	17.42	3.834	A	0.9794
571.8	17.49	0.8273	A	0.9794
565.5	17.68	1.517	A	0.9794
556.1	17.98	0.0671	A	0.9794
551.2	18.14	8.054	A	0.9794
542.2	18.44	5.371	A	0.9794
539.2	18.55	1.486	A	0.9794
533.5	18.74	0.3379	A	0.9794
525.1	19.05	4.586	A	0.9794
523.1	19.12	0.0203	A	0.9794
518.9	19.27	0.8551	A	0.9794
511.5	19.55	0.2332	A	0.9794
495.5	20.18	0.8774	A	0.9794
492.4	20.31	0.5893	A	0.9794
483.7	20.68	0.0264	A	0.9794
473.7	21.11	5.068	A	0.9794
472.3	21.17	0.2346	A	0.9794
457.5	21.86	0.0742	A	0.9794
448.4	22.3	0.2663	A	0.9794
446.3	22.41	1.484	A	0.9794
438.7	22.8	0.3613	A	0.9794
433.7	23.06	2.103	A	0.9794
430.3	23.24	0.0813	A	0.9794
424.6	23.55	0.1312	A	0.9794
410.5	24.36	0.088	A	0.9794
399	25.07	0.1824	A	0.9794
381.1	26.24	1.829	A	0.9794
369	27.1	0.2115	A	0.9794
364.1	27.47	0.9776	A	0.9794
348.1	28.73	0.094	A	0.9794
340.8	29.34	0.0189	A	0.9794
324.1	30.85	0.0387	A	0.9794
319.5	31.3	0.0959	A	0.9794
317.8	31.47	0.1233	A	0.9794
316.1	31.63	0.3404	A	0.9794
308.5	32.42	0.2186	A	0.9794
290.3	34.44	0.1445	A	0.9794
288.7	34.64	0.0702	A	0.9794
287.1	34.83	0.1182	A	0.9794
279.4	35.79	0.0054	A	0.9794
254.8	39.25	0.0216	A	0.9794
248.8	40.18	0.0111	A	0.9794
230	43.48	0.1434	A	0.9794
226.2	44.21	0.035	A	0.9794
179.7	55.66	0.1111	A	0.9794
170.1	58.79	0.1513	A	0.9794
150.7	66.34	0.0683	A	0.9794
145.9	68.56	0.0898	A	0.9794
140.2	71.32	1.141	A	0.9794
125	80.01	1.589	A	0.9794
122.6	81.55	0.7045	A	0.9794
117.5	85.09	0.017	A	0.9794
112.8	88.62	0.364	A	0.9794
74.07	135	0.2731	A	0.9794
73.56	136	0.1091	A	0.9794
70.25	142.3	0.0442	A	0.9794
65.29	153.2	0.215	A	0.9794
40.29	248.2	0.0018	A	0.9794
31.58	316.6	0.0716	A	0.9794
22.78	439.1	0.0485	A	0.9794
16.73	597.6	0.0054	A	0.9794
7.2	1389	0.0042	A	0.9794
6.174	1620	0.0021	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