NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3127	3.198	9.224	A	0.9597
3122	3.203	12.12	A	0.9597
3122	3.203	38.47	A	0.9597
3119	3.206	30.15	A	0.9597
3103	3.222	56.63	A	0.9597
3101	3.225	52.21	A	0.9597
3100	3.226	75.33	A	0.9597
3096	3.23	156.4	A	0.9597
3092	3.234	2.772	A	0.9597
3091	3.235	24.68	A	0.9597
3090	3.236	7.251	A	0.9597
3089	3.238	11.24	A	0.9597
3084	3.243	2.352	A	0.9597
3083	3.244	19.95	A	0.9597
3083	3.244	20.64	A	0.9597
3082	3.245	6.627	A	0.9597
3080	3.247	1.524	A	0.9597
3078	3.249	3.453	A	0.9597
3076	3.251	9.154	A	0.9597
3064	3.263	2.26	A	0.9597
3062	3.266	75.87	A	0.9597
3061	3.267	123.7	A	0.9597
3059	3.27	56.95	A	0.9597
3050	3.279	26.52	A	0.9597
3045	3.284	4.399	A	0.9597
3045	3.284	98.43	A	0.9597
3045	3.284	19.7	A	0.9597
3044	3.285	11.7	A	0.9597
3043	3.287	55.38	A	0.9597
3042	3.287	105.5	A	0.9597
1611	6.207	1.44	A	0.9691
1608	6.218	18.2	A	0.9691
1604	6.236	49.84	A	0.9691
1600	6.251	15.79	A	0.9691
1598	6.258	1.013	A	0.9691
1590	6.289	45.87	A	0.9691
1588	6.296	621.7	A	0.9691
1582	6.322	206.2	A	0.9691
1580	6.33	89.13	A	0.9691
1576	6.345	140.4	A	0.9691
1573	6.357	338.5	A	0.9691
1568	6.379	506.8	A	0.9691
1561	6.408	2186	A	0.9691
1557	6.421	3215	A	0.9691
1553	6.441	747.2	A	0.9691
1549	6.457	529.8	A	0.9691
1535	6.515	33.48	A	0.9691
1518	6.587	67.51	A	0.9691
1506	6.64	56.48	A	0.9691
1496	6.684	8.877	A	0.9691
1493	6.696	248.6	A	0.9691
1489	6.714	34.18	A	0.9691
1487	6.724	49.04	A	0.9691
1485	6.732	21.11	A	0.9691
1480	6.755	46.44	A	0.9691
1475	6.779	158.8	A	0.9691
1465	6.824	2.478	A	0.9691
1465	6.828	84.24	A	0.9691
1451	6.893	142.3	A	0.9691
1447	6.911	190.3	A	0.9691
1440	6.943	152.8	A	0.9691
1435	6.969	131.9	A	0.9691
1433	6.98	319.6	A	0.9691
1426	7.015	13.81	A	0.9691
1413	7.078	401.2	A	0.9691
1400	7.143	134.4	A	0.9691
1387	7.208	54.41	A	0.9691
1383	7.231	93.88	A	0.9691
1372	7.291	84.37	A	0.9691
1369	7.306	199.2	A	0.9691
1349	7.415	21.89	A	0.9691
1346	7.432	39.42	A	0.9691
1341	7.457	19.77	A	0.9691
1337	7.477	14.2	A	0.9691
1335	7.491	24.94	A	0.9691
1333	7.503	1042	A	0.9691
1330	7.52	1633	A	0.9691
1324	7.555	0.2831	A	0.9691
1321	7.569	82.42	A	0.9691
1314	7.612	13.97	A	0.9691
1308	7.644	25.62	A	0.9691
1305	7.663	63.55	A	0.9691
1302	7.679	44.12	A	0.9691
1300	7.692	360.1	A	0.9691
1292	7.738	28.41	A	0.9691
1289	7.759	1159	A	0.9691
1284	7.791	733.5	A	0.9691
1279	7.821	144.2	A	0.9691
1275	7.841	198.4	A	0.9691
1264	7.908	501.1	A	0.9691
1261	7.932	120.4	A	0.9691
1257	7.953	20.27	A	0.9691
1247	8.021	623.5	A	0.9691
1244	8.036	964.3	A	0.9691
1236	8.087	227.4	A	0.9691
1235	8.098	888.7	A	0.9691
1229	8.136	150.7	A	0.9691
1225	8.166	1102	A	0.9691
1218	8.213	273.6	A	0.9691
1207	8.283	219.4	A	0.9691
1194	8.377	46.6	A	0.9691
1190	8.404	74.26	A	0.9691
1187	8.423	114.4	A	0.9691
1182	8.458	61.03	A	0.9691
1169	8.552	47.46	A	0.9691
1165	8.587	12.24	A	0.9691
1160	8.622	54.48	A	0.9691
1145	8.734	28.33	A	0.9691
1140	8.775	0.8492	A	0.9691
1130	8.849	10.61	A	0.9691
1125	8.892	0.5652	A	0.9691
1115	8.973	15.62	A	0.9691
1110	9.01	46.66	A	0.9691
1104	9.061	143.7	A	0.9691
1100	9.09	54.83	A	0.9691
1098	9.104	7.205	A	0.9691
1088	9.195	5.982	A	0.9691
1085	9.22	1.121	A	0.9794
1078	9.273	20.39	A	0.9794
1070	9.345	43.18	A	0.9794
1068	9.363	16.79	A	0.9794
1064	9.4	108.1	A	0.9794
1059	9.443	44.81	A	0.9794
1042	9.601	4.768	A	0.9794
1026	9.749	27.82	A	0.9794
1000	9.999	5.192	A	0.9794
996.8	10.03	8.522	A	0.9794
994.1	10.06	309.5	A	0.9794
990.7	10.09	4.464	A	0.9794
987.3	10.13	125.6	A	0.9794
940.6	10.63	0.2009	A	0.9794
940	10.64	0.0176	A	0.9794
933.5	10.71	6.927	A	0.9794
931.2	10.74	0.0319	A	0.9794
926	10.8	1.072	A	0.9794
919.8	10.87	2.05	A	0.9794
918.3	10.89	1.828	A	0.9794
909	11	0.8999	A	0.9794
906.3	11.03	1.911	A	0.9794
901.8	11.09	1.786	A	0.9794
897	11.15	15.21	A	0.9794
886	11.29	0.2917	A	0.9794
882.1	11.34	0.0734	A	0.9794
862.3	11.6	11.39	A	0.9794
859.3	11.64	5.295	A	0.9794
855.2	11.69	3.337	A	0.9794
844.3	11.84	2.119	A	0.9794
842.4	11.87	1.247	A	0.9794
841.7	11.88	1.656	A	0.9794
834.9	11.98	5.212	A	0.9794
833.3	12	2.066	A	0.9794
819.4	12.2	15.03	A	0.9794
816.7	12.24	1.671	A	0.9794
815.3	12.27	5.956	A	0.9794
808.1	12.37	8.661	A	0.9794
805.4	12.42	3.013	A	0.9794
801.8	12.47	19.58	A	0.9794
794.9	12.58	6.292	A	0.9794
787.4	12.7	29.29	A	0.9794
781.8	12.79	10.72	A	0.9794
777.7	12.86	35.24	A	0.9794
775.6	12.89	45.02	A	0.9794
772.9	12.94	70.19	A	0.9794
771.5	12.96	67.86	A	0.9794
768.3	13.02	18.33	A	0.9794
763.2	13.1	4.824	A	0.9794
757.2	13.21	6.916	A	0.9794
750.2	13.33	24.95	A	0.9794
748.1	13.37	36.65	A	0.9794
745.4	13.42	50.16	A	0.9794
742.2	13.47	16.39	A	0.9794
739.4	13.52	38.23	A	0.9794
731.3	13.67	5.205	A	0.9794
725.4	13.78	5.137	A	0.9794
724.5	13.8	1.52	A	0.9794
710.4	14.08	2.539	A	0.9794
706.3	14.16	10.5	A	0.9794
705	14.18	11.43	A	0.9794
694.4	14.4	13.06	A	0.9794
691.5	14.46	0.3913	A	0.9794
690.4	14.48	6.104	A	0.9794
688.5	14.52	6.803	A	0.9794
686.1	14.58	2.303	A	0.9794
680.2	14.7	1.587	A	0.9794
665.8	15.02	19.31	A	0.9794
664.4	15.05	5.245	A	0.9794
657.9	15.2	1.316	A	0.9794
649.5	15.4	0.3654	A	0.9794
633.7	15.78	7.246	A	0.9794
627.8	15.93	14.48	A	0.9794
621.1	16.1	1.751	A	0.9794
620.1	16.13	9.805	A	0.9794
618.7	16.16	15.39	A	0.9794
610.1	16.39	1.107	A	0.9794
609.5	16.41	1.352	A	0.9794
605.1	16.53	2.307	A	0.9794
595.9	16.78	14.41	A	0.9794
594.1	16.83	3.638	A	0.9794
584.9	17.1	1.719	A	0.9794
566.1	17.66	24.03	A	0.9794
564.3	17.72	0.2587	A	0.9794
555.2	18.01	0.3772	A	0.9794
552.3	18.1	1.246	A	0.9794
551.1	18.14	0.741	A	0.9794
547.9	18.25	0.5781	A	0.9794
533.8	18.73	1.482	A	0.9794
515.8	19.39	4.25	A	0.9794
504	19.84	1.657	A	0.9794
501.9	19.92	1.928	A	0.9794
494.6	20.22	0.1343	A	0.9794
493	20.29	1.435	A	0.9794
483.8	20.67	0.3678	A	0.9794
472.5	21.17	0.5545	A	0.9794
459.2	21.78	6.619	A	0.9794
456.1	21.93	13.77	A	0.9794
447.9	22.32	1.262	A	0.9794
438.8	22.79	5.559	A	0.9794
437.5	22.86	50.97	A	0.9794
436.7	22.9	0.461	A	0.9794
427.9	23.37	1.908	A	0.9794
419.9	23.81	4.92	A	0.9794
415.7	24.05	3.673	A	0.9794
407.3	24.55	43.81	A	0.9794
402.7	24.83	1.349	A	0.9794
399.2	25.05	4.021	A	0.9794
391.9	25.52	6.928	A	0.9794
387.8	25.79	4.313	A	0.9794
373	26.81	10.32	A	0.9794
364.3	27.45	6.19	A	0.9794
341.7	29.27	23.78	A	0.9794
334.6	29.89	0.0549	A	0.9794
324.4	30.82	0.7095	A	0.9794
314.7	31.78	0.0419	A	0.9794
304.3	32.86	0.1169	A	0.9794
282.2	35.44	0.5754	A	0.9794
278.4	35.92	2.295	A	0.9794
274.8	36.39	5.749	A	0.9794
270.7	36.94	0.6183	A	0.9794
246.6	40.55	0.6438	A	0.9794
232.9	42.94	4.125	A	0.9794
207.7	48.15	2.206	A	0.9794
188.8	52.97	3.416	A	0.9794
185.4	53.93	0.5691	A	0.9794
178.2	56.13	0.7785	A	0.9794
170.2	58.75	0.2019	A	0.9794
139.5	71.71	0.3825	A	0.9794
134.9	74.13	0.0984	A	0.9794
129.9	76.99	0.3302	A	0.9794
128.9	77.56	0.1006	A	0.9794
125.2	79.87	0.2802	A	0.9794
110.9	90.19	0.5884	A	0.9794
105.7	94.61	0.6704	A	0.9794
85.22	117.3	0.1379	A	0.9794
72.1	138.7	0.6613	A	0.9794
70.66	141.5	0.1608	A	0.9794
69.61	143.7	0.0848	A	0.9794
64.05	156.1	0.0004	A	0.9794
43.73	228.7	0.0687	A	0.9794
38.39	260.5	0.0309	A	0.9794
23.05	433.9	0.0274	A	0.9794
16.07	622.4	0.0406	A	0.9794
13.02	768.2	0.0276	A	0.9794
8.437	1185	0.0002	A	0.9794
6.559	1525	0.0071	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