NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3092	3.235	13.35	A	0.9597
3080	3.246	48.7	A	0.9597
3080	3.247	79.01	A	0.9597
3080	3.247	23.76	A	0.9597
3080	3.247	17.96	A	0.9597
3079	3.247	12.26	A	0.9597
3079	3.248	12.22	A	0.9597
3066	3.262	0.3732	A	0.9597
3065	3.262	2.256	A	0.9597
3065	3.263	5.541	A	0.9597
3065	3.263	4.1	A	0.9597
3064	3.264	2.706	A	0.9597
3062	3.266	9.38	A	0.9597
3062	3.266	18.84	A	0.9597
3061	3.267	4.228	A	0.9597
3061	3.267	4.999	A	0.9597
3060	3.267	4.391	A	0.9597
3059	3.269	28.99	A	0.9597
3041	3.288	12.69	A	0.9597
3031	3.299	45.27	A	0.9597
3024	3.306	28.05	A	0.9597
3004	3.329	18.18	A	0.9597
2958	3.381	9.898	A	0.9597
2914	3.432	24.52	A	0.9597
1637	6.11	995.1	A	0.9691
1619	6.178	3.493	A	0.9691
1615	6.193	7.029	A	0.9691
1605	6.232	194.1	A	0.9691
1601	6.244	154.5	A	0.9691
1597	6.26	23.92	A	0.9691
1594	6.274	285.7	A	0.9691
1587	6.302	905.5	A	0.9691
1581	6.327	540.5	A	0.9691
1578	6.336	181.9	A	0.9691
1571	6.367	26.72	A	0.9691
1563	6.397	240.9	A	0.9691
1556	6.425	5.042	A	0.9691
1553	6.437	1.209	A	0.9691
1542	6.483	1198	A	0.9691
1516	6.596	1.89	A	0.9691
1511	6.617	6.358	A	0.9691
1507	6.636	64.44	A	0.9691
1500	6.665	525.6	A	0.9691
1491	6.708	83.48	A	0.9691
1484	6.736	1.256	A	0.9691
1469	6.805	32.98	A	0.9691
1466	6.821	33.37	A	0.9691
1465	6.826	15.61	A	0.9691
1462	6.839	189.8	A	0.9691
1459	6.856	0.2587	A	0.9691
1454	6.876	8.827	A	0.9691
1450	6.896	11.05	A	0.9691
1449	6.9	239.3	A	0.9691
1446	6.917	11.67	A	0.9691
1443	6.928	74.06	A	0.9691
1427	7.01	5.807	A	0.9691
1421	7.035	0.9394	A	0.9691
1417	7.055	5.914	A	0.9691
1409	7.098	9.642	A	0.9691
1405	7.116	11.77	A	0.9691
1403	7.127	6.778	A	0.9691
1401	7.137	8.066	A	0.9691
1397	7.157	2.99	A	0.9691
1396	7.163	34.97	A	0.9691
1395	7.166	0.2377	A	0.9691
1393	7.181	28.8	A	0.9691
1390	7.195	8.351	A	0.9691
1386	7.215	33.71	A	0.9691
1381	7.242	40.96	A	0.9691
1379	7.251	21.43	A	0.9691
1370	7.299	110.7	A	0.9691
1362	7.342	33.41	A	0.9691
1359	7.36	275.5	A	0.9691
1357	7.369	81.38	A	0.9691
1340	7.464	146.4	A	0.9691
1337	7.477	202.9	A	0.9691
1318	7.588	11.84	A	0.9691
1313	7.615	326.3	A	0.9691
1310	7.633	24.73	A	0.9691
1306	7.659	33.5	A	0.9691
1300	7.69	185.7	A	0.9691
1294	7.73	100.5	A	0.9691
1290	7.75	583.2	A	0.9691
1283	7.795	14.47	A	0.9691
1280	7.816	10.87	A	0.9691
1276	7.84	26.52	A	0.9691
1272	7.861	119	A	0.9691
1262	7.922	200.6	A	0.9691
1259	7.942	301	A	0.9691
1248	8.01	53.18	A	0.9691
1240	8.063	55.55	A	0.9691
1228	8.146	213.4	A	0.9691
1219	8.204	207.2	A	0.9691
1201	8.327	28.04	A	0.9691
1199	8.338	197.6	A	0.9691
1192	8.388	38.98	A	0.9691
1186	8.435	67.85	A	0.9691
1182	8.462	112.2	A	0.9691
1176	8.503	223.1	A	0.9691
1162	8.604	4.245	A	0.9691
1160	8.624	51.04	A	0.9691
1156	8.654	19.17	A	0.9691
1154	8.668	17.06	A	0.9691
1138	8.784	14.5	A	0.9691
1119	8.934	24.91	A	0.9691
1113	8.983	26.17	A	0.9691
1103	9.067	12.46	A	0.9691
1092	9.156	50.65	A	0.9691
1087	9.201	5.592	A	0.9691
1069	9.351	59.86	A	0.9794
1060	9.438	59.94	A	0.9794
1049	9.537	0.6672	A	0.9794
1035	9.658	5.436	A	0.9794
1022	9.787	6.071	A	0.9794
1014	9.865	94.94	A	0.9794
993.8	10.06	23.49	A	0.9794
992.1	10.08	20.78	A	0.9794
989.2	10.11	12.39	A	0.9794
982.6	10.18	8.251	A	0.9794
969.3	10.32	0.0017	A	0.9794
968.2	10.33	0.0283	A	0.9794
965.4	10.36	0.0119	A	0.9794
962.7	10.39	0.206	A	0.9794
961.9	10.4	0.0319	A	0.9794
954.2	10.48	3.613	A	0.9794
945.2	10.58	45.19	A	0.9794
928.4	10.77	95.89	A	0.9794
911.4	10.97	58.3	A	0.9794
904.1	11.06	112.3	A	0.9794
899.3	11.12	9.32	A	0.9794
894.1	11.18	9.953	A	0.9794
887.6	11.27	2.513	A	0.9794
885.6	11.29	20.05	A	0.9794
881.5	11.34	6.372	A	0.9794
875.6	11.42	3.917	A	0.9794
862	11.6	2.843	A	0.9794
851.3	11.75	0.8924	A	0.9794
833.5	12	5.957	A	0.9794
831.8	12.02	4.553	A	0.9794
824.4	12.13	0.3699	A	0.9794
824.1	12.13	7.098	A	0.9794
821.7	12.17	1.186	A	0.9794
819.2	12.21	0.3311	A	0.9794
816.2	12.25	0.6813	A	0.9794
807.1	12.39	2.032	A	0.9794
795.5	12.57	18.71	A	0.9794
795	12.58	1.397	A	0.9794
793.8	12.6	10.09	A	0.9794
789.5	12.67	27.56	A	0.9794
749.1	13.35	6.153	A	0.9794
747	13.39	0.2501	A	0.9794
744.3	13.44	0.1093	A	0.9794
740.5	13.5	0.3674	A	0.9794
739.4	13.52	0.0834	A	0.9794
738.2	13.55	0.6085	A	0.9794
736.4	13.58	0.1109	A	0.9794
734.1	13.62	0.0087	A	0.9794
725.1	13.79	0.5751	A	0.9794
709	14.1	3.822	A	0.9794
708.1	14.12	6.231	A	0.9794
687.1	14.55	1.38	A	0.9794
681.5	14.67	0.5179	A	0.9794
655.9	15.25	2.277	A	0.9794
648.1	15.43	1.327	A	0.9794
646.5	15.47	0.1976	A	0.9794
646	15.48	0.1076	A	0.9794
643.7	15.53	0.3932	A	0.9794
629.4	15.89	2.294	A	0.9794
625	16	1.718	A	0.9794
620.7	16.11	1.023	A	0.9794
616.3	16.23	0.4256	A	0.9794
610.1	16.39	0.0532	A	0.9794
602.7	16.59	0.0347	A	0.9794
600.3	16.66	1.342	A	0.9794
599.6	16.68	0.8676	A	0.9794
592.2	16.89	1.719	A	0.9794
590.2	16.94	2.332	A	0.9794
585.3	17.09	0.1051	A	0.9794
583.1	17.15	0.0032	A	0.9794
579.1	17.27	0.7452	A	0.9794
576.6	17.34	0.8614	A	0.9794
565.7	17.68	12.61	A	0.9794
564.1	17.73	0.6442	A	0.9794
561.5	17.81	10.43	A	0.9794
561	17.83	3.534	A	0.9794
549.3	18.2	1.459	A	0.9794
540.9	18.49	2.821	A	0.9794
534.4	18.71	0.2663	A	0.9794
530.9	18.84	7.138	A	0.9794
522.5	19.14	0.2937	A	0.9794
507.5	19.71	0.7692	A	0.9794
496.9	20.13	7.907	A	0.9794
491.8	20.33	0.7404	A	0.9794
488	20.49	0.1204	A	0.9794
483.2	20.7	0.9076	A	0.9794
469.3	21.31	3.77	A	0.9794
462.3	21.63	0.3615	A	0.9794
450.9	22.18	0.1079	A	0.9794
440.5	22.7	0.0786	A	0.9794
422.1	23.69	12.85	A	0.9794
400.7	24.96	0.7204	A	0.9794
389.8	25.65	1.906	A	0.9794
387.8	25.79	0.929	A	0.9794
386.3	25.89	1.512	A	0.9794
382.7	26.13	0.0014	A	0.9794
372.3	26.86	0.7409	A	0.9794
368.5	27.13	0.7786	A	0.9794
367	27.25	0.1964	A	0.9794
360.9	27.71	5.135	A	0.9794
347.8	28.76	2.839	A	0.9794
344.3	29.04	0.579	A	0.9794
329.3	30.37	0.3724	A	0.9794
328	30.49	6.46	A	0.9794
326.9	30.59	2.764	A	0.9794
303.6	32.94	15.97	A	0.9794
291.7	34.28	0.0557	A	0.9794
288.5	34.66	1.183	A	0.9794
278.7	35.88	23	A	0.9794
270.3	37	1.52	A	0.9794
265.9	37.61	5.033	A	0.9794
258.5	38.69	3.735	A	0.9794
240.9	41.51	2.396	A	0.9794
237.9	42.03	3.165	A	0.9794
233.4	42.84	3.116	A	0.9794
230.7	43.34	0.5274	A	0.9794
218.5	45.77	0.6322	A	0.9794
216.5	46.18	1.119	A	0.9794
191.1	52.32	1.587	A	0.9794
177.2	56.43	4.891	A	0.9794
165.1	60.56	0.658	A	0.9794
144.4	69.25	0.5232	A	0.9794
143.2	69.82	2.379	A	0.9794
134.5	74.33	0.9156	A	0.9794
129	77.53	0.0196	A	0.9794
108	92.59	0.7827	A	0.9794
99.4	100.6	3.972	A	0.9794
78.21	127.9	4.146	A	0.9794
68.77	145.4	2.614	A	0.9794
54.67	182.9	3.015	A	0.9794
42.34	236.2	0.2503	A	0.9794
39.79	251.3	0.1673	A	0.9794
36.41	274.6	1.085	A	0.9794
15.47	646.5	0.539	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