WebMO Job Summary

74: C2H4cl3Pt paralell TS, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/genecp OPT FREQ Geom=Connectivity
Stoichiometry C2H4Cl3Pt(1-)
Symmetry C2V
RB3LYP Energy -242.791803746 Hartree
ZPE 0.057703 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -242.725628 Hartree
Enthalpy -242.724684 Hartree
Free Energy -242.769336 Hartree
Cv 26.753 cal/mol-K
Entropy 93.979 cal/mol-K
Dipole Moment 6.4495 Debye
Server localhost (2855)
CPU time 85.4 sec

Geometry Sequence Energies

Step Energy  
0 -242.786358280  
1 -242.789730957  
2 -242.791539823  
3 -242.791764949  
4 -242.791802746  
5 -242.791803746  
6 -242.791803746  
7 -242.791803746  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.49424 0.04984248136
b 1.12787 0.03762169361
c 0.64835 0.02162662811

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 -74.0987 0.0000
2 B1 68.1442 2.8649
3 B1 134.5625 0.2131
4 B2 150.8658 0.7362
5 A1 151.7936 0.1375
6 B2 211.0845 1.8114
7 A1 267.1067 4.3543
8 B2 297.8818 57.6581
9 A1 301.9764 16.0439
10 A1 323.5436 7.5007
11 B2 398.0561 0.9768
12 B1 673.6257 0.3893
13 B1 834.4152 2.3709
14 A2 965.5402 0.0000
15 B2 1006.2150 0.5186
16 A1 1020.8307 40.4109
17 A2 1222.3357 0.0000
18 A1 1305.3074 4.4274
19 B2 1481.7259 8.9280
20 A1 1568.0702 0.8056
21 B2 3174.0304 4.6137
22 A1 3188.9223 0.7173
23 A2 3276.8161 0.0000
24 B1 3306.0116 6.4057
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ