WebMO Job Summary

198987: C2H3O2(-1) acetate, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C2H3O2(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -228.607026799 Hartree
ZPE 0.047732 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -228.554830 Hartree
Enthalpy -228.553885 Hartree
Free Energy -228.587235 Hartree
Cv 13.090 cal/mol-K
Entropy 70.190 cal/mol-K
Dipole Moment 3.7397 Debye
Server class (200055)
CPU time 160.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -228.564411432  
1 -228.597995795  
2 -228.605885020  
3 -228.606965801  
4 -228.607022570  
5 -228.607026799  
6 -228.607026799  
7 -228.607026799  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.44990 0.38192755336
b 9.96154 0.33228120769
c 5.50844 0.18374178046

Partial Charges

Atom Symbol Charge
1 C -0.380920  
2 C 0.431575  
3 O -0.643859  
4 O -0.657402  
5 H 0.083217  
6 H 0.083695  
7 H 0.083695  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 25.0863 0.0826
2 A' 434.8433 1.7463
3 A' 615.0494 5.1498
4 A" 616.6582 5.6825
5 A' 863.5250 61.0297
6 A' 995.8592 10.6546
7 A" 1033.8049 1.9703
8 A' 1322.2888 5.0947
9 A' 1346.4053 319.9593
10 A' 1462.6715 25.1466
11 A" 1476.2101 2.8314
12 A' 1637.5483 655.3833
13 A' 2996.8995 50.5724
14 A" 3053.4546 54.0627
15 A' 3071.4068 66.5740
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Make no judgements where you have no compassion. -- Anne McCaffrey