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All results from a given calculation for NaOCH3 (Sodium methoxide)

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-276.756127
Energy at 298.15K-276.759827
HF Energy-276.358623
Nuclear repulsion energy72.338310
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/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2879 2773        
2 A1 1514 1458        
3 A1 1185 1141        
4 A1 452 435        
5 E 2900 2792        
5 E 2900 2792        
6 E 1494 1439        
6 E 1494 1439        
7 E 1195 1151        
7 E 1195 1151        
8 E 110 106        
8 E 110 106        

Unscaled Zero Point Vibrational Energy (zpe) 8714.3 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 8391.0 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/TZVP
ABC
5.35677 0.14732 0.14732

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.694
O2 0.000 0.000 -0.290
C3 0.000 0.000 -1.668
H4 0.000 1.020 -2.103
H5 0.884 -0.510 -2.103
H6 -0.884 -0.510 -2.103

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.98333.36123.93123.93123.9312
O21.98331.37792.08052.08052.0805
C33.36121.37791.10921.10921.1092
H43.93122.08051.10921.76711.7671
H53.93122.08051.10921.76711.7671
H63.93122.08051.10921.76711.7671

picture of Sodium methoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Na1 O2 C3 180.000 O2 C3 H4 113.105
O2 C3 H5 113.105 O2 C3 H6 113.105
H4 C3 H5 105.606 H4 C3 H6 105.606
H5 C3 H6 105.606
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability