NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3116	3.209	2.92	A'	0.9597
3115	3.21	1.37	A'	0.9597
3106	3.22	10.9	A'	0.9597
3104	3.221	7.3	A'	0.9597
3101	3.224	2.68	A'	0.9597
3095	3.231	0.479	A'	0.9597
3093	3.233	0.571	A'	0.9597
3093	3.233	0.686	A'	0.9597
3091	3.235	4.83	A'	0.9597
3091	3.236	0.942	A'	0.9597
3085	3.242	3.32	A'	0.9597
3082	3.244	1.1	A'	0.9597
3082	3.245	2.36	A'	0.9597
3081	3.245	0.99	A'	0.9597
3080	3.246	0.115	A'	0.9597
3078	3.248	0.345	A'	0.9597
3078	3.248	1.36	A'	0.9597
3073	3.254	0.232	A'	0.9597
3073	3.255	0.182	A'	0.9597
3071	3.256	0.426	A'	0.9597
1601	6.244	128	A'	0.9691
1589	6.293	96.9	A'	0.9691
1580	6.331	41.8	A'	0.9691
1575	6.351	49.8	A'	0.9691
1570	6.37	129	A'	0.9691
1553	6.437	811	A'	0.9691
1543	6.481	677	A'	0.9691
1539	6.497	205	A'	0.9691
1537	6.507	1.08e+3	A'	0.9691
1534	6.517	91.6	A'	0.9691
1520	6.581	18.5	A'	0.9691
1509	6.626	23.5	A'	0.9691
1494	6.693	51.9	A'	0.9691
1490	6.711	149	A'	0.9691
1474	6.786	17.2	A'	0.9691
1458	6.857	131	A'	0.9691
1446	6.914	17.2	A'	0.9691
1440	6.943	56.7	A'	0.9691
1431	6.987	6.87	A'	0.9691
1430	6.995	18.6	A'	0.9691
1421	7.035	768	A'	0.9691
1408	7.102	61.3	A'	0.9691
1397	7.157	37	A'	0.9691
1390	7.196	167	A'	0.9691
1370	7.301	915	A'	0.9691
1368	7.312	718	A'	0.9691
1347	7.422	941	A'	0.9691
1336	7.488	46.9	A'	0.9691
1332	7.506	103	A'	0.9691
1317	7.595	9.23	A'	0.9691
1297	7.71	5.95	A'	0.9691
1291	7.744	82.9	A'	0.9691
1288	7.767	92.4	A'	0.9691
1279	7.818	57.5	A'	0.9691
1271	7.87	8.48	A'	0.9691
1265	7.907	15.3	A'	0.9691
1253	7.98	111	A'	0.9691
1243	8.045	260	A'	0.9691
1234	8.102	27.9	A'	0.9691
1232	8.12	130	A'	0.9691
1222	8.184	211	A'	0.9691
1207	8.284	48.9	A'	0.9691
1194	8.378	182	A'	0.9691
1188	8.414	2.18	A'	0.9691
1175	8.51	59.9	A'	0.9691
1170	8.546	93.7	A'	0.9691
1168	8.562	18	A'	0.9691
1158	8.637	3.52	A'	0.9691
1146	8.728	139	A'	0.9691
1126	8.882	5.31	A'	0.9691
1105	9.047	43	A'	0.9691
1085	9.22	25.3	A'	0.9691
1042	9.598	6.33	A'	0.9794
1036	9.654	13.9	A'	0.9794
1007	9.931	0.0044	A"	0.9794
1004	9.961	0.0045	A"	0.9794
1003	9.97	4.37	A'	0.9794
985.9	10.14	0.509	A"	0.9794
981.4	10.19	0.658	A"	0.9794
979.2	10.21	17.2	A'	0.9794
978.1	10.22	1.46	A"	0.9794
971.1	10.3	4	A"	0.9794
960.1	10.42	4.83	A"	0.9794
938.4	10.66	27.3	A"	0.9794
934.6	10.7	30.8	A"	0.9794
923.4	10.83	1.37	A"	0.9794
920.1	10.87	5.08	A'	0.9794
906.2	11.03	23.3	A"	0.9794
889.2	11.25	6.66	A"	0.9794
886.6	11.28	0.901	A'	0.9794
884.5	11.31	0.0822	A"	0.9794
872.4	11.46	1.4	A"	0.9794
872.4	11.46	34.2	A'	0.9794
865.6	11.55	0.264	A"	0.9794
849.9	11.77	15.2	A'	0.9794
836.6	11.95	9.87	A"	0.9794
829.6	12.05	9.03	A"	0.9794
827.7	12.08	32	A"	0.9794
822.3	12.16	0.147	A'	0.9794
792.4	12.62	12.5	A'	0.9794
788.1	12.69	3.21	A'	0.9794
771.3	12.96	6.83	A"	0.9794
768.8	13.01	2.99	A"	0.9794
757.6	13.2	43	A"	0.9794
754.7	13.25	20.1	A"	0.9794
746.9	13.39	18.9	A'	0.9794
743.7	13.45	1.29	A"	0.9794
727.8	13.74	0.0164	A"	0.9794
718.4	13.92	1.31	A'	0.9794
705.2	14.18	1.27	A'	0.9794
701.4	14.26	7.99	A"	0.9794
689.7	14.5	27.5	A'	0.9794
671.8	14.88	1.15	A"	0.9794
648.8	15.41	0.679	A'	0.9794
623.1	16.05	0.0488	A"	0.9794
616.4	16.22	16.9	A'	0.9794
604.3	16.55	8.35	A'	0.9794
600	16.67	0.546	A'	0.9794
542	18.45	31.6	A'	0.9794
536.2	18.65	0.0555	A"	0.9794
521.2	19.19	42.1	A'	0.9794
520.7	19.2	3.76	A"	0.9794
513	19.49	7.55	A'	0.9794
512.6	19.51	0.0005	A"	0.9794
504.9	19.81	0.229	A"	0.9794
492.5	20.31	8.47	A'	0.9794
480.5	20.81	3.73	A'	0.9794
463.1	21.59	0.215	A"	0.9794
449.8	22.23	13.4	A"	0.9794
443.4	22.56	1.63	A'	0.9794
433.7	23.06	1.47	A"	0.9794
431.4	23.18	20.4	A'	0.9794
424.2	23.57	9.22	A"	0.9794
403.8	24.76	0.966	A"	0.9794
395.1	25.31	0.0345	A'	0.9794
385.9	25.91	0.0394	A"	0.9794
359.8	27.79	2.12	A"	0.9794
332.5	30.08	1.72	A'	0.9794
309.6	32.3	3.86	A'	0.9794
301.4	33.18	3.92	A"	0.9794
280.5	35.65	0.753	A"	0.9794
251.1	39.82	2.31	A'	0.9794
240.2	41.63	0.108	A"	0.9794
219.4	45.57	0.166	A"	0.9794
188.2	53.13	0.0158	A"	0.9794
186.2	53.7	3.36	A"	0.9794
149.4	66.94	0.0681	A'	0.9794
135.8	73.64	2.05	A'	0.9794
117.4	85.21	0.711	A"	0.9794
104.2	95.97	0.29	A"	0.9794
91.45	109.3	0.55	A"	0.9794
63.03	158.7	0.31	A"	0.9794
61.61	162.3	0.104	A'	0.9794
49.78	200.9	0.0405	A"	0.9794
25.08	398.7	0.0746	A"	0.9794
14.26	701.2	0.198	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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