WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/genecp OPT FREQ Geom=Connectivity
Stoichiometry	C6H12Pt
Symmetry	D3H
RB3LYP Energy	-354.966050013 Hartree
ZPE	0.162160 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-354.793662 Hartree
Enthalpy	-354.792718 Hartree
Free Energy	-354.838673 Hartree
Cv	36.359 cal/mol-K
Entropy	96.721 cal/mol-K
Dipole Moment	0.0000 Debye
Server	localhost (2504)
CPU time	63.5 sec

Geometry Sequence Energies

Step	Energy
0	-354.948802815
1	-354.957508295
2	-354.965360893
3	-354.965994377
4	-354.966050013
5	-354.966050013
6	-354.966050013
Animation speed
Loop	None Loop Cycle

Rotational Constants

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	E"	89.0889	0.0000
2	E"	89.0889	0.0000
3	A1"	97.3218	0.0000
4	E'	125.4481	18.2720
5	E'	125.4485	18.2713
6	A2"	150.8272	3.0418
7	E'	288.7312	12.6857
8	E'	288.7314	12.6858
9	A1'	359.5653	0.0000
10	A2'	412.9607	0.0000
11	E'	434.3347	0.0795
12	E'	434.3347	0.0796
13	E"	668.4410	0.0000
14	E"	668.4410	0.0000
15	A2"	701.8915	0.6329
16	E"	834.0165	0.0000
17	E"	834.0165	0.0000
18	A2"	841.2434	8.4464
19	A1"	933.3542	0.0000
20	E"	938.0752	0.0000
21	E"	938.0752	0.0000
22	E'	955.0898	18.0884
23	E'	955.0898	18.0875
24	A2'	981.2813	0.0000
25	E'	1005.6086	0.0878
26	E'	1005.6086	0.0878
27	A1'	1010.1833	0.0000
28	A1"	1222.9778	0.0000
29	E"	1239.2581	0.0000
30	E"	1239.2581	0.0000
31	E'	1259.5785	39.5149
32	E'	1259.5785	39.5173
33	A1'	1266.9776	0.0000
34	A2'	1472.1646	0.0000
35	E'	1477.0493	9.5830
36	E'	1477.0493	9.5832
37	E'	1544.4465	7.0227
38	E'	1544.4465	7.0233
39	A1'	1549.4020	0.0000
40	A2'	3142.6077	0.0000
41	E'	3145.0943	27.0472
42	E'	3145.0943	27.0470
43	E'	3160.7190	8.9306
44	E'	3160.7190	8.9315
45	A1'	3161.1577	0.0000
46	A1"	3242.0859	0.0000
47	E"	3244.1522	0.0000
48	E"	3244.1522	0.0000
49	E"	3271.1971	0.0000
50	E"	3271.1971	0.0000
51	A2"	3273.3810	58.5625
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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