NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3135	3.19	1.3	A	0.9597
3133	3.192	24.34	A	0.9597
3115	3.21	37.45	A	0.9597
3114	3.211	48.51	A	0.9597
3110	3.215	19.36	A	0.9597
3110	3.215	52.72	A	0.9597
3109	3.217	39.9	A	0.9597
3108	3.217	3.114	A	0.9597
3107	3.218	2.256	A	0.9597
3098	3.228	17.69	A	0.9597
3097	3.229	7.558	A	0.9597
3095	3.231	6.805	A	0.9597
3094	3.232	8.053	A	0.9597
3092	3.234	4.766	A	0.9597
3090	3.236	1.587	A	0.9597
3090	3.236	2.046	A	0.9597
3088	3.238	4.124	A	0.9597
3087	3.239	0.0733	A	0.9597
3084	3.243	5.915	A	0.9597
3081	3.246	11.12	A	0.9597
3073	3.254	41.49	A	0.9597
3073	3.254	55.83	A	0.9597
3063	3.264	10.75	A	0.9597
3063	3.265	34.78	A	0.9597
3063	3.265	11.51	A	0.9597
3063	3.265	20.41	A	0.9597
3059	3.269	0.9258	A	0.9597
3058	3.27	0.5723	A	0.9597
1616	6.189	0.1871	A	0.9691
1615	6.192	0.7822	A	0.9691
1612	6.204	0.6093	A	0.9691
1608	6.219	1.517	A	0.9691
1604	6.234	5.619	A	0.9691
1603	6.239	1.014	A	0.9691
1602	6.241	9.243	A	0.9691
1601	6.247	14.61	A	0.9691
1597	6.262	6.654	A	0.9691
1594	6.275	5.545	A	0.9691
1593	6.278	7.434	A	0.9691
1590	6.29	0.8973	A	0.9691
1585	6.308	7.083	A	0.9691
1585	6.31	0.8505	A	0.9691
1576	6.344	0.7985	A	0.9691
1564	6.393	0.2313	A	0.9691
1558	6.416	18.83	A	0.9691
1550	6.45	7.675	A	0.9691
1542	6.486	0.1798	A	0.9691
1521	6.576	2.327	A	0.9691
1500	6.665	3.392	A	0.9691
1496	6.684	7.42	A	0.9691
1494	6.691	0.7112	A	0.9691
1494	6.694	3.469	A	0.9691
1488	6.722	12.62	A	0.9691
1480	6.757	13.99	A	0.9691
1474	6.782	0.9074	A	0.9691
1474	6.785	2.058	A	0.9691
1468	6.811	4.617	A	0.9691
1456	6.866	3.265	A	0.9691
1441	6.94	51.37	A	0.9691
1434	6.976	4.624	A	0.9691
1431	6.987	19.14	A	0.9691
1427	7.006	155.5	A	0.9691
1410	7.092	0.5058	A	0.9691
1398	7.151	8.957	A	0.9691
1396	7.163	0.8016	A	0.9691
1392	7.182	0.8091	A	0.9691
1374	7.275	16.42	A	0.9691
1358	7.362	0.2209	A	0.9691
1355	7.378	5.799	A	0.9691
1350	7.407	0.0025	A	0.9691
1348	7.416	0.0858	A	0.9691
1347	7.424	2.805	A	0.9691
1342	7.45	2.585	A	0.9691
1339	7.469	2.685	A	0.9691
1334	7.497	0.4628	A	0.9691
1334	7.499	0.0961	A	0.9691
1330	7.52	4.561	A	0.9691
1321	7.569	3.682	A	0.9691
1315	7.604	1.434	A	0.9691
1314	7.613	1.542	A	0.9691
1308	7.646	0.6841	A	0.9691
1304	7.666	0.5054	A	0.9691
1301	7.686	0.6611	A	0.9691
1294	7.729	2.245	A	0.9691
1290	7.751	2.784	A	0.9691
1280	7.811	4.857	A	0.9691
1273	7.856	1.093	A	0.9691
1269	7.88	0.6088	A	0.9691
1265	7.906	2.961	A	0.9691
1259	7.941	6.351	A	0.9691
1255	7.966	5.41	A	0.9691
1251	7.991	7.081	A	0.9691
1251	7.993	1.178	A	0.9691
1246	8.024	2.334	A	0.9691
1244	8.037	0.1821	A	0.9691
1235	8.097	8.02	A	0.9691
1226	8.157	2.501	A	0.9691
1221	8.188	2.29	A	0.9691
1199	8.338	0.1068	A	0.9691
1196	8.363	0.1672	A	0.9691
1194	8.378	0.1637	A	0.9691
1185	8.438	0.0093	A	0.9691
1172	8.531	0.0457	A	0.9691
1170	8.549	6.411	A	0.9691
1168	8.56	1.344	A	0.9691
1150	8.697	0.8538	A	0.9691
1144	8.738	0.4966	A	0.9691
1133	8.83	0.1317	A	0.9691
1123	8.908	5.613	A	0.9691
1119	8.94	3.336	A	0.9691
1112	8.992	1.6	A	0.9691
1110	9.009	2.376	A	0.9691
1106	9.038	1.354	A	0.9691
1096	9.121	0.8862	A	0.9691
1090	9.174	1.404	A	0.9691
1086	9.208	0.0029	A	0.9794
1076	9.297	0.8505	A	0.9794
1069	9.354	3.175	A	0.9794
1069	9.359	3.104	A	0.9794
1058	9.448	1.527	A	0.9794
1050	9.524	0.9706	A	0.9794
1028	9.726	1.577	A	0.9794
1007	9.932	0.2302	A	0.9794
1006	9.941	1.441	A	0.9794
996.4	10.04	0.845	A	0.9794
991.1	10.09	1.123	A	0.9794
958.6	10.43	0.0056	A	0.9794
957.6	10.44	0.0049	A	0.9794
950.9	10.52	1.387	A	0.9794
942.3	10.61	0.1086	A	0.9794
941.1	10.63	0.7714	A	0.9794
940.1	10.64	0.1424	A	0.9794
938.8	10.65	0.2759	A	0.9794
923.5	10.83	0.1138	A	0.9794
915.7	10.92	0.1862	A	0.9794
911.8	10.97	0.0457	A	0.9794
907.4	11.02	0.0346	A	0.9794
892	11.21	0.1772	A	0.9794
889.2	11.25	0.6941	A	0.9794
884.2	11.31	4.788	A	0.9794
876.2	11.41	0.19	A	0.9794
872.2	11.47	1.072	A	0.9794
868.4	11.51	0.3428	A	0.9794
866.9	11.53	1.931	A	0.9794
861.5	11.61	0.4757	A	0.9794
851.8	11.74	0.5148	A	0.9794
844.8	11.84	0.0623	A	0.9794
839.1	11.92	0.901	A	0.9794
829.2	12.06	28.94	A	0.9794
818.1	12.22	0.0546	A	0.9794
816.3	12.25	5.871	A	0.9794
806.5	12.4	5.68	A	0.9794
805.5	12.41	4.228	A	0.9794
802.9	12.45	0.9516	A	0.9794
800.9	12.49	0.9784	A	0.9794
795.6	12.57	0.9138	A	0.9794
790.1	12.66	108.4	A	0.9794
789.7	12.66	4.98	A	0.9794
788	12.69	7.912	A	0.9794
781.6	12.79	1.413	A	0.9794
776.4	12.88	0.0431	A	0.9794
772.4	12.95	0.3913	A	0.9794
759	13.18	26.14	A	0.9794
754.7	13.25	5.895	A	0.9794
753.2	13.28	84.6	A	0.9794
749.8	13.34	15.34	A	0.9794
745.9	13.41	20.59	A	0.9794
742.1	13.48	2.66	A	0.9794
737	13.57	1.942	A	0.9794
734.8	13.61	0.412	A	0.9794
729.8	13.7	2.162	A	0.9794
720.3	13.88	0.5884	A	0.9794
711.6	14.05	0.5103	A	0.9794
706.2	14.16	0.3964	A	0.9794
701.9	14.25	3.486	A	0.9794
700.6	14.27	2.153	A	0.9794
695.3	14.38	0.1175	A	0.9794
692.5	14.44	0.3744	A	0.9794
684.6	14.61	0.3185	A	0.9794
667.6	14.98	1.466	A	0.9794
656.9	15.22	0.7722	A	0.9794
651.4	15.35	0.1357	A	0.9794
647.9	15.43	2.536	A	0.9794
644.9	15.51	0.4243	A	0.9794
632.6	15.81	1.762	A	0.9794
626.6	15.96	9.271	A	0.9794
621.9	16.08	2.617	A	0.9794
620.6	16.11	0.0407	A	0.9794
614.5	16.27	2.681	A	0.9794
613	16.31	0.5755	A	0.9794
608.3	16.44	0.8007	A	0.9794
603.1	16.58	0.7824	A	0.9794
599.7	16.68	2.364	A	0.9794
590.5	16.94	0.3001	A	0.9794
579.2	17.27	0.2481	A	0.9794
567.9	17.61	7.476	A	0.9794
565.8	17.67	1.168	A	0.9794
556.7	17.96	15.62	A	0.9794
550.3	18.17	0.0961	A	0.9794
539.7	18.53	0.2119	A	0.9794
531.6	18.81	0.2744	A	0.9794
528.2	18.93	11.17	A	0.9794
518	19.31	9.026	A	0.9794
508.6	19.66	0.3202	A	0.9794
499.6	20.02	0.07	A	0.9794
490.9	20.37	4.237	A	0.9794
489.8	20.42	0.2548	A	0.9794
486.6	20.55	1.929	A	0.9794
481.3	20.78	0.4128	A	0.9794
477.3	20.95	0.2973	A	0.9794
457	21.88	0.0306	A	0.9794
454.1	22.02	1.48	A	0.9794
451	22.17	0.9479	A	0.9794
444.6	22.49	0.4204	A	0.9794
429.1	23.31	0.3833	A	0.9794
427	23.42	0.0745	A	0.9794
417.4	23.96	1.336	A	0.9794
416.5	24.01	0.4896	A	0.9794
409.7	24.41	0.9234	A	0.9794
400.8	24.95	0.0757	A	0.9794
393.3	25.42	1.553	A	0.9794
382.3	26.15	0.0943	A	0.9794
360.5	27.74	0.1109	A	0.9794
354.1	28.24	0.0162	A	0.9794
348.8	28.67	0.1654	A	0.9794
338.1	29.58	0.0919	A	0.9794
328.7	30.42	0.0184	A	0.9794
319.9	31.26	0.024	A	0.9794
313.5	31.9	0.3461	A	0.9794
300.4	33.29	0.3314	A	0.9794
294.1	34.01	0.2605	A	0.9794
288	34.72	0.13	A	0.9794
275	36.36	0.1414	A	0.9794
264.8	37.76	0.2648	A	0.9794
257.9	38.77	0.0094	A	0.9794
238.4	41.94	0.1788	A	0.9794
214.3	46.66	0.7423	A	0.9794
205.3	48.72	0.1872	A	0.9794
189.3	52.84	0.1151	A	0.9794
174.5	57.31	0.0511	A	0.9794
140.1	71.38	0.0436	A	0.9794
137	72.98	0.0806	A	0.9794
130.2	76.8	0.0087	A	0.9794
125.4	79.74	1.679	A	0.9794
122.7	81.49	0.1687	A	0.9794
117.5	85.09	0.0992	A	0.9794
112.4	88.94	0.8293	A	0.9794
110.7	90.33	1.299	A	0.9794
71.06	140.7	0.0172	A	0.9794
70.61	141.6	0.1046	A	0.9794
68.05	146.9	0.2131	A	0.9794
47.2	211.9	0.0297	A	0.9794
35.86	278.8	0.0021	A	0.9794
31.62	316.2	0.0503	A	0.9794
18.66	535.9	0.0079	A	0.9794
15.88	629.8	0.0058	A	0.9794
9.039	1106	0.0037	A	0.9794
6.915	1446	0.0076	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