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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-276.652489
Energy at 298.15K-276.656172
HF Energy-276.302046
Nuclear repulsion energy72.688439
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 MP4/6-31G*
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 2884 2754        
2 A1 1539 1469        
3 A1 1213 1158        
4 A1 485 463        
5 E 2910 2779        
5 E 2910 2779        
6 E 1540 1471        
6 E 1540 1471        
7 E 1203 1149        
7 E 1203 1149        
8 E 99 95        
8 E 99 95        

Unscaled Zero Point Vibrational Energy (zpe) 8813.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8414.9 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 MP4/6-31G*
ABC
5.31882 0.14971 0.14971

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.677
O2 0.000 0.000 -0.276
C3 0.000 0.000 -1.658
H4 0.000 1.024 -2.096
H5 0.887 -0.512 -2.096
H6 -0.887 -0.512 -2.096

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.95363.33543.90993.90993.9099
O21.95361.38182.08812.08812.0881
C33.33541.38181.11361.11361.1136
H43.90992.08811.11361.77341.7734
H53.90992.08811.11361.77341.7734
H63.90992.08811.11361.77341.7734

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 113.164
O2 C3 H5 113.164 O2 C3 H6 113.164
H4 C3 H5 105.539 H4 C3 H6 105.539
H5 C3 H6 105.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability