NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.171	11.11	A	0.9597
3152	3.172	14.14	A	0.9597
3152	3.173	8.677	A	0.9597
3125	3.2	22.43	A	0.9597
3122	3.203	45.09	A	0.9597
3120	3.205	42.78	A	0.9597
3119	3.206	27.79	A	0.9597
3109	3.216	1.499	A	0.9597
3109	3.216	3.136	A	0.9597
3103	3.222	0.2122	A	0.9597
3103	3.223	2.446	A	0.9597
3102	3.224	8.888	A	0.9597
3100	3.226	11.72	A	0.9597
3099	3.226	0.9421	A	0.9597
3099	3.227	10.06	A	0.9597
3097	3.228	17.7	A	0.9597
3095	3.231	8.052	A	0.9597
3086	3.24	12.77	A	0.9597
3084	3.242	20.68	A	0.9597
3083	3.243	22.71	A	0.9597
3080	3.246	14.27	A	0.9597
3078	3.249	8.862	A	0.9597
3077	3.25	8.242	A	0.9597
3074	3.253	0.8273	A	0.9597
3072	3.255	0.3882	A	0.9597
3071	3.256	0.0865	A	0.9597
1613	6.2	0.3561	A	0.9691
1612	6.205	18.36	A	0.9691
1611	6.209	14.98	A	0.9691
1601	6.247	18.52	A	0.9691
1597	6.261	172.9	A	0.9691
1591	6.285	126.3	A	0.9691
1586	6.305	131.4	A	0.9691
1584	6.314	83.16	A	0.9691
1580	6.329	73.3	A	0.9691
1578	6.337	32.99	A	0.9691
1575	6.349	16.17	A	0.9691
1573	6.356	147.5	A	0.9691
1569	6.375	885.2	A	0.9691
1563	6.399	193.2	A	0.9691
1544	6.475	29.06	A	0.9691
1537	6.505	20	A	0.9691
1533	6.524	1.177	A	0.9691
1520	6.58	33.34	A	0.9691
1512	6.613	97.64	A	0.9691
1506	6.638	5.908	A	0.9691
1498	6.674	12.52	A	0.9691
1488	6.722	5.88	A	0.9691
1485	6.736	5.462	A	0.9691
1480	6.757	18.63	A	0.9691
1477	6.771	31.57	A	0.9691
1474	6.785	50.25	A	0.9691
1463	6.836	11.39	A	0.9691
1460	6.848	26.17	A	0.9691
1460	6.851	3.227	A	0.9691
1450	6.898	63.59	A	0.9691
1446	6.917	15.13	A	0.9691
1436	6.962	32.57	A	0.9691
1426	7.011	4.573	A	0.9691
1419	7.048	22.3	A	0.9691
1409	7.095	18.42	A	0.9691
1399	7.148	37.4	A	0.9691
1388	7.202	18.73	A	0.9691
1383	7.233	14.93	A	0.9691
1379	7.254	82.74	A	0.9691
1374	7.277	52.73	A	0.9691
1372	7.287	134.4	A	0.9691
1366	7.32	11.72	A	0.9691
1360	7.35	120.2	A	0.9691
1353	7.392	29.74	A	0.9691
1345	7.434	23.64	A	0.9691
1343	7.446	172.9	A	0.9691
1340	7.461	77.74	A	0.9691
1338	7.474	46.79	A	0.9691
1334	7.497	41.01	A	0.9691
1331	7.515	115.6	A	0.9691
1324	7.551	54.15	A	0.9691
1320	7.574	207.3	A	0.9691
1320	7.578	9.295	A	0.9691
1314	7.608	53.68	A	0.9691
1306	7.655	9.572	A	0.9691
1299	7.697	20.74	A	0.9691
1292	7.74	187.6	A	0.9691
1280	7.814	30.17	A	0.9691
1274	7.848	47.09	A	0.9691
1272	7.864	432.7	A	0.9691
1261	7.93	121.1	A	0.9691
1255	7.965	9.317	A	0.9691
1252	7.986	121	A	0.9691
1247	8.017	577.4	A	0.9691
1243	8.045	441.1	A	0.9691
1238	8.076	16.52	A	0.9691
1229	8.137	28.73	A	0.9691
1214	8.237	35.73	A	0.9691
1204	8.305	62.41	A	0.9691
1202	8.318	31.56	A	0.9691
1191	8.399	123.7	A	0.9691
1190	8.405	22.82	A	0.9691
1182	8.458	22.23	A	0.9691
1177	8.495	31.63	A	0.9691
1174	8.516	5.06	A	0.9691
1171	8.541	18.33	A	0.9691
1161	8.617	2.962	A	0.9691
1146	8.724	32.06	A	0.9691
1135	8.808	1.39	A	0.9691
1128	8.866	68.4	A	0.9691
1120	8.93	11	A	0.9691
1114	8.975	43.34	A	0.9691
1109	9.018	2.098	A	0.9691
1101	9.083	21.53	A	0.9691
1091	9.169	7.367	A	0.9691
1085	9.217	5.053	A	0.9691
1078	9.275	2.797	A	0.9794
1073	9.322	5.24	A	0.9794
1070	9.344	4.176	A	0.9794
1058	9.45	7.153	A	0.9794
1056	9.473	38.45	A	0.9794
1043	9.589	0.4967	A	0.9794
1035	9.662	9.35	A	0.9794
1003	9.968	2.406	A	0.9794
1002	9.979	3.964	A	0.9794
988.4	10.12	1.007	A	0.9794
976.9	10.24	0.0291	A	0.9794
975.3	10.25	0.0258	A	0.9794
972.6	10.28	0.0499	A	0.9794
963.4	10.38	0.1865	A	0.9794
957.7	10.44	0.1246	A	0.9794
954.4	10.48	0.0316	A	0.9794
939.3	10.65	0.4886	A	0.9794
938.3	10.66	0.2045	A	0.9794
928.3	10.77	0.5724	A	0.9794
926.2	10.8	0.5809	A	0.9794
918	10.89	0.1818	A	0.9794
912.4	10.96	20.25	A	0.9794
900.1	11.11	34.4	A	0.9794
894.6	11.18	0.3764	A	0.9794
886.9	11.27	0.1024	A	0.9794
877.9	11.39	0.7096	A	0.9794
877.6	11.4	1.189	A	0.9794
857.2	11.67	1.048	A	0.9794
854.1	11.71	0.7768	A	0.9794
851.2	11.75	7.069	A	0.9794
849.9	11.77	0.1629	A	0.9794
838.6	11.92	16.85	A	0.9794
833	12	5.432	A	0.9794
822.3	12.16	10.77	A	0.9794
818.1	12.22	34.77	A	0.9794
808.8	12.36	3.25	A	0.9794
805.9	12.41	27.36	A	0.9794
802.3	12.46	9.947	A	0.9794
798.9	12.52	17.25	A	0.9794
795.4	12.57	13.78	A	0.9794
793.9	12.6	0.9027	A	0.9794
784.6	12.75	32.34	A	0.9794
765.3	13.07	4.343	A	0.9794
757.5	13.2	26.4	A	0.9794
756.7	13.22	25.81	A	0.9794
756.4	13.22	6.402	A	0.9794
755.3	13.24	77.14	A	0.9794
747.8	13.37	22.47	A	0.9794
744.9	13.42	14.41	A	0.9794
736.6	13.58	0.3684	A	0.9794
729.3	13.71	0.1465	A	0.9794
723.9	13.81	1.431	A	0.9794
721.7	13.86	9.559	A	0.9794
715.2	13.98	1.718	A	0.9794
708.1	14.12	4.639	A	0.9794
704.7	14.19	6.932	A	0.9794
703.4	14.22	20.55	A	0.9794
688.4	14.53	0.0133	A	0.9794
684.8	14.6	0.9611	A	0.9794
679.9	14.71	7.757	A	0.9794
679	14.73	6.938	A	0.9794
666.2	15.01	0.4477	A	0.9794
663	15.08	11.5	A	0.9794
656.9	15.22	0.2266	A	0.9794
654.8	15.27	4.47	A	0.9794
650.4	15.37	1.848	A	0.9794
636.4	15.71	52.27	A	0.9794
626.7	15.96	0.3154	A	0.9794
626.3	15.97	4.027	A	0.9794
622.5	16.07	4.635	A	0.9794
621.2	16.1	0.7805	A	0.9794
615.1	16.26	3.084	A	0.9794
608.8	16.42	2.598	A	0.9794
602.5	16.6	4.33	A	0.9794
593.6	16.85	1.27	A	0.9794
588.9	16.98	0.1889	A	0.9794
587.8	17.01	0.4037	A	0.9794
579.6	17.25	0.2207	A	0.9794
571.8	17.49	0.0324	A	0.9794
566.6	17.65	0.9501	A	0.9794
551.4	18.14	7.272	A	0.9794
550.6	18.16	0.3281	A	0.9794
538.8	18.56	2.146	A	0.9794
536.9	18.63	1.16	A	0.9794
534.8	18.7	1.235	A	0.9794
532.7	18.77	13.62	A	0.9794
524.8	19.06	0.1836	A	0.9794
521.7	19.17	0.9738	A	0.9794
496.1	20.16	0.6966	A	0.9794
494.1	20.24	0.6355	A	0.9794
480.1	20.83	1.176	A	0.9794
479.2	20.87	0.6296	A	0.9794
468.5	21.34	0.6733	A	0.9794
466.3	21.45	0.0861	A	0.9794
463.4	21.58	1.823	A	0.9794
452.8	22.08	5.192	A	0.9794
451	22.17	2.574	A	0.9794
437.8	22.84	0.6265	A	0.9794
435.8	22.95	0.3639	A	0.9794
422.7	23.66	4.927	A	0.9794
417.9	23.93	1.491	A	0.9794
402.8	24.83	0.2688	A	0.9794
388.9	25.71	3.414	A	0.9794
382.6	26.14	0.9293	A	0.9794
366.1	27.31	0.3071	A	0.9794
356.7	28.04	6.771	A	0.9794
336.4	29.73	4.925	A	0.9794
329.3	30.37	1.081	A	0.9794
321.3	31.12	0.4779	A	0.9794
316.7	31.57	2.236	A	0.9794
309.3	32.33	2.469	A	0.9794
304.3	32.86	1.586	A	0.9794
295.6	33.83	0.1051	A	0.9794
289.6	34.54	0.1532	A	0.9794
279.3	35.8	0.0149	A	0.9794
267.6	37.37	0.5319	A	0.9794
256.1	39.04	0.1562	A	0.9794
240.9	41.51	2.86	A	0.9794
227.6	43.94	0.5043	A	0.9794
202.5	49.39	3.206	A	0.9794
191.8	52.13	0.8909	A	0.9794
180.8	55.31	0.4806	A	0.9794
166	60.23	1.906	A	0.9794
161.8	61.8	0.7714	A	0.9794
142.6	70.14	0.0939	A	0.9794
139	71.96	0.0095	A	0.9794
133.3	75.02	0.245	A	0.9794
123	81.27	0.0257	A	0.9794
109.2	91.54	0.4884	A	0.9794
93.57	106.9	1.042	A	0.9794
89.32	112	1.016	A	0.9794
82.29	121.5	0.1955	A	0.9794
67.57	148	0.1422	A	0.9794
64.73	154.5	0.3412	A	0.9794
55.85	179.1	0.0858	A	0.9794
45.74	218.6	0.837	A	0.9794
21.43	466.7	0.107	A	0.9794
14.21	703.6	0.0064	A	0.9794
11.09	901.5	0.0182	A	0.9794
6.355	1574	0.0045	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