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All results from a given calculation for CH3OCl (methyl hypochlorite)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-574.464787
Energy at 298.15K-574.468488
HF Energy-573.922325
Nuclear repulsion energy104.687583
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3149 3054        
2 A' 3033 2942        
3 A' 1521 1475        
4 A' 1478 1433        
5 A' 1204 1168        
6 A' 1041 1010        
7 A' 628 609        
8 A' 369 357        
9 A" 3112 3017        
10 A" 1476 1431        
11 A" 1188 1152        
12 A" 279 271        

Unscaled Zero Point Vibrational Energy (zpe) 9239.3 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 8959.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP4/6-311G**
ABC
1.36281 0.20451 0.18413

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.829 0.000
Cl2 -0.810 -0.711 0.000
C3 1.412 0.614 0.000
H4 1.832 1.625 0.000
H5 1.737 0.072 0.897
H6 1.737 0.072 -0.897

Atom - Atom Distances (Å)
  O1 Cl2 C3 H4 H5 H6
O11.74021.42811.99692.09642.0964
Cl21.74022.58693.52642.81212.8121
C31.42812.58691.09481.09741.0974
H41.99693.52641.09481.79561.7956
H52.09642.81211.09741.79561.7950
H62.09642.81211.09741.79561.7950

picture of methyl hypochlorite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 H4 103.878 O1 C3 H5 111.552
O1 C3 H6 111.552 Cl2 O1 C3 109.081
H4 C3 H5 109.994 H4 C3 H6 109.994
H5 C3 H6 109.736
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability