NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3138	3.187	1.586	A	0.9597
3136	3.189	22.04	A	0.9597
3134	3.191	21.58	A	0.9597
3119	3.206	20.92	A	0.9597
3112	3.213	31.37	A	0.9597
3111	3.214	34.26	A	0.9597
3110	3.216	29.95	A	0.9597
3110	3.216	29.34	A	0.9597
3109	3.217	37.61	A	0.9597
3097	3.229	0.8669	A	0.9597
3096	3.23	19.95	A	0.9597
3096	3.23	5.25	A	0.9597
3094	3.232	7.492	A	0.9597
3093	3.233	11.23	A	0.9597
3092	3.235	4.674	A	0.9597
3091	3.236	19.39	A	0.9597
3090	3.236	3.631	A	0.9597
3089	3.237	0.2056	A	0.9597
3088	3.238	6.931	A	0.9597
3083	3.243	7.181	A	0.9597
3073	3.254	27.45	A	0.9597
3073	3.254	37.94	A	0.9597
3073	3.254	53.24	A	0.9597
3064	3.264	31.87	A	0.9597
3063	3.265	22.6	A	0.9597
3063	3.265	7.684	A	0.9597
3062	3.265	7.679	A	0.9597
3059	3.269	0.2052	A	0.9597
3059	3.269	0.9443	A	0.9597
3059	3.27	0.5574	A	0.9597
1619	6.175	0.3428	A	0.9691
1615	6.192	0.8073	A	0.9691
1615	6.192	0.5585	A	0.9691
1610	6.211	0.7416	A	0.9691
1607	6.222	1.181	A	0.9691
1604	6.235	1.748	A	0.9691
1603	6.239	1.4	A	0.9691
1600	6.25	1.274	A	0.9691
1598	6.256	12.82	A	0.9691
1597	6.262	11.48	A	0.9691
1591	6.286	7.656	A	0.9691
1590	6.287	0.3244	A	0.9691
1585	6.308	6.347	A	0.9691
1584	6.314	3.243	A	0.9691
1578	6.336	0.1848	A	0.9691
1574	6.355	1.621	A	0.9691
1563	6.399	4.15	A	0.9691
1550	6.452	5.208	A	0.9691
1540	6.491	20.3	A	0.9691
1519	6.582	2.9	A	0.9691
1504	6.648	11.33	A	0.9691
1498	6.677	34.85	A	0.9691
1497	6.679	5.342	A	0.9691
1494	6.691	0.3846	A	0.9691
1485	6.735	16.68	A	0.9691
1483	6.741	3.992	A	0.9691
1480	6.757	8.663	A	0.9691
1473	6.791	0.9703	A	0.9691
1460	6.848	9.947	A	0.9691
1459	6.853	6.921	A	0.9691
1448	6.907	23.27	A	0.9691
1442	6.936	59.59	A	0.9691
1438	6.954	63.37	A	0.9691
1429	6.999	1.675	A	0.9691
1423	7.027	9.992	A	0.9691
1409	7.098	0.0203	A	0.9691
1400	7.143	45.29	A	0.9691
1394	7.172	0.4812	A	0.9691
1376	7.268	30	A	0.9691
1369	7.304	13.23	A	0.9691
1351	7.403	2.627	A	0.9691
1347	7.424	0.6218	A	0.9691
1344	7.441	1.548	A	0.9691
1340	7.46	1.269	A	0.9691
1336	7.483	0.906	A	0.9691
1334	7.499	0.1055	A	0.9691
1331	7.511	0.0157	A	0.9691
1329	7.527	2.924	A	0.9691
1323	7.556	0.1794	A	0.9691
1322	7.567	0.5014	A	0.9691
1316	7.6	1.192	A	0.9691
1313	7.613	0.7674	A	0.9691
1311	7.629	1.909	A	0.9691
1308	7.645	1.522	A	0.9691
1304	7.67	0.0122	A	0.9691
1297	7.708	1.252	A	0.9691
1293	7.733	6.783	A	0.9691
1285	7.782	1.759	A	0.9691
1276	7.839	1.769	A	0.9691
1271	7.869	2.478	A	0.9691
1263	7.915	2.04	A	0.9691
1263	7.92	2.205	A	0.9691
1259	7.945	2.938	A	0.9691
1254	7.977	12.42	A	0.9691
1248	8.013	0.0309	A	0.9691
1238	8.078	5.643	A	0.9691
1235	8.099	2.855	A	0.9691
1228	8.142	0.749	A	0.9691
1220	8.2	3.025	A	0.9691
1210	8.262	0.6448	A	0.9691
1204	8.305	1.69	A	0.9691
1197	8.354	0.3149	A	0.9691
1194	8.373	0.2233	A	0.9691
1191	8.397	0.1908	A	0.9691
1172	8.534	2.244	A	0.9691
1170	8.545	0.5572	A	0.9691
1170	8.549	2.736	A	0.9691
1157	8.643	0.4477	A	0.9691
1147	8.717	1.186	A	0.9691
1144	8.739	0.2295	A	0.9691
1124	8.894	0.4578	A	0.9691
1119	8.933	3.054	A	0.9691
1116	8.959	2.945	A	0.9691
1114	8.976	1.605	A	0.9691
1107	9.037	1.074	A	0.9691
1105	9.052	0.0904	A	0.9691
1098	9.109	1.161	A	0.9691
1087	9.201	0.053	A	0.9794
1085	9.219	1.499	A	0.9794
1075	9.304	0.3553	A	0.9794
1072	9.332	3.74	A	0.9794
1068	9.366	1.507	A	0.9794
1063	9.403	5.847	A	0.9794
1056	9.472	0.1497	A	0.9794
1031	9.702	1.005	A	0.9794
1008	9.917	0.7024	A	0.9794
1006	9.939	3.861	A	0.9794
1003	9.975	0.1447	A	0.9794
994.6	10.05	0.6331	A	0.9794
991.9	10.08	0.3647	A	0.9794
958.7	10.43	0.0038	A	0.9794
957.6	10.44	0.0145	A	0.9794
955.4	10.47	0.0141	A	0.9794
944.1	10.59	0.4385	A	0.9794
941.3	10.62	0.6159	A	0.9794
940.1	10.64	0.1868	A	0.9794
935.5	10.69	0.0542	A	0.9794
932.1	10.73	0.5008	A	0.9794
920.8	10.86	0.024	A	0.9794
915.9	10.92	0.0419	A	0.9794
914.7	10.93	1.841	A	0.9794
899.8	11.11	0.409	A	0.9794
891.2	11.22	0.7298	A	0.9794
878.7	11.38	1.016	A	0.9794
875.2	11.43	0.1426	A	0.9794
872.6	11.46	1.425	A	0.9794
864.2	11.57	1.507	A	0.9794
855.6	11.69	2.477	A	0.9794
853.7	11.71	0.9512	A	0.9794
851.6	11.74	0.3627	A	0.9794
848.2	11.79	5.02	A	0.9794
846	11.82	0.2358	A	0.9794
845.7	11.82	1.97	A	0.9794
844.5	11.84	0.1135	A	0.9794
831.4	12.03	17.4	A	0.9794
822.4	12.16	21.3	A	0.9794
818.2	12.22	2.125	A	0.9794
812	12.32	2.348	A	0.9794
810.2	12.34	1.502	A	0.9794
803.9	12.44	1.33	A	0.9794
790.5	12.65	7.752	A	0.9794
790.2	12.66	24.25	A	0.9794
786.2	12.72	15.43	A	0.9794
785	12.74	25.76	A	0.9794
775.5	12.89	0.4285	A	0.9794
767.6	13.03	7.182	A	0.9794
761	13.14	10.68	A	0.9794
755.9	13.23	41.48	A	0.9794
754.1	13.26	5.278	A	0.9794
753.3	13.27	79.21	A	0.9794
751.5	13.31	0.2213	A	0.9794
749.6	13.34	58.5	A	0.9794
743.4	13.45	0.1064	A	0.9794
739.5	13.52	5.63	A	0.9794
734.4	13.62	0.4733	A	0.9794
726.3	13.77	0.249	A	0.9794
722.6	13.84	0.9973	A	0.9794
716.2	13.96	0.3721	A	0.9794
709.2	14.1	1.85	A	0.9794
706.5	14.15	1.019	A	0.9794
702.8	14.23	3.194	A	0.9794
699	14.31	0.2732	A	0.9794
692.8	14.43	0.7673	A	0.9794
679.6	14.71	0.1057	A	0.9794
666.3	15.01	1.848	A	0.9794
665.2	15.03	2.253	A	0.9794
659.5	15.16	0.5336	A	0.9794
654.3	15.28	4.56	A	0.9794
640.8	15.61	0.2041	A	0.9794
635.8	15.73	1.646	A	0.9794
628.3	15.92	0.0669	A	0.9794
623.5	16.04	16.87	A	0.9794
619.5	16.14	3.793	A	0.9794
616.8	16.21	0.0877	A	0.9794
611.6	16.35	0.9662	A	0.9794
609.6	16.41	0.8226	A	0.9794
607.7	16.46	0.138	A	0.9794
598.5	16.71	0.6552	A	0.9794
586.7	17.04	0.1002	A	0.9794
582	17.18	0.6053	A	0.9794
565.1	17.7	4.614	A	0.9794
558	17.92	1.211	A	0.9794
553	18.08	0.2978	A	0.9794
548.6	18.23	0.0466	A	0.9794
545.5	18.33	0.192	A	0.9794
529.3	18.89	0.1408	A	0.9794
514.4	19.44	29.72	A	0.9794
509	19.65	1.943	A	0.9794
506.6	19.74	1.771	A	0.9794
493.6	20.26	0.2533	A	0.9794
488.3	20.48	0.1186	A	0.9794
480.4	20.82	0.0499	A	0.9794
475.7	21.02	0.8082	A	0.9794
464.9	21.51	2.106	A	0.9794
463.4	21.58	0.6182	A	0.9794
455.9	21.93	0.3823	A	0.9794
453.1	22.07	1.242	A	0.9794
450.4	22.2	0.1388	A	0.9794
444.3	22.51	0.2404	A	0.9794
428.9	23.32	0.5708	A	0.9794
421.6	23.72	1.27	A	0.9794
419.2	23.86	1.682	A	0.9794
416.6	24.01	0.3652	A	0.9794
412.4	24.25	0.5846	A	0.9794
403.5	24.79	0.0324	A	0.9794
397.5	25.16	0.1194	A	0.9794
391	25.58	1.318	A	0.9794
361.3	27.68	0.7886	A	0.9794
350.5	28.53	0.4355	A	0.9794
334.1	29.93	0.0168	A	0.9794
328.9	30.41	0.0246	A	0.9794
322.6	31	0.0449	A	0.9794
312.1	32.04	0.0345	A	0.9794
306.2	32.66	0.0304	A	0.9794
297.7	33.59	0.0313	A	0.9794
295.8	33.81	0.3305	A	0.9794
274.8	36.38	0.1251	A	0.9794
273	36.63	0.2277	A	0.9794
242.2	41.28	0.096	A	0.9794
239.9	41.68	0.5323	A	0.9794
214.7	46.59	0.3186	A	0.9794
207.7	48.15	0.1974	A	0.9794
198.7	50.34	0.1007	A	0.9794
178.6	55.99	0.0726	A	0.9794
173.8	57.53	0.0094	A	0.9794
152.6	65.54	0.1841	A	0.9794
139.3	71.8	0.5558	A	0.9794
126.6	78.99	0.3864	A	0.9794
125.9	79.4	0.1197	A	0.9794
113.8	87.85	2.062	A	0.9794
111.9	89.39	0.0488	A	0.9794
103	97.06	0.4118	A	0.9794
93.8	106.6	0.0174	A	0.9794
91.11	109.8	0.0637	A	0.9794
71.75	139.4	0.0179	A	0.9794
69.55	143.8	0.0081	A	0.9794
53.41	187.2	0.082	A	0.9794
49.86	200.5	0.2574	A	0.9794
35.03	285.5	0.0121	A	0.9794
23.9	418.5	0.0592	A	0.9794
16.03	623.7	0.011	A	0.9794
14.98	667.8	0.0033	A	0.9794
8.558	1168	0.0008	A	0.9794
5.429	1842	0.0036	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