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

using model chemistry: MP4=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-276.662667
Energy at 298.15K-276.666380
HF Energy-276.302209
Nuclear repulsion energy72.967536
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=FULL/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 2886 2775        
2 A1 1540 1481        
3 A1 1215 1169        
4 A1 484 466        
5 E 2912 2800        
5 E 2912 2800        
6 E 1541 1482        
6 E 1541 1482        
7 E 1205 1159        
7 E 1205 1159        
8 E 108 103        
8 E 107 103        

Unscaled Zero Point Vibrational Energy (zpe) 8827.9 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8488.9 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=FULL/6-31G*
ABC
5.32277 0.15123 0.15123

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.668
O2 0.000 0.000 -0.271
C3 0.000 0.000 -1.651
H4 0.000 1.023 -2.089
H5 0.886 -0.512 -2.089
H6 -0.886 -0.512 -2.089

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.93863.31913.89403.89403.8940
O21.93861.38042.08672.08672.0867
C33.31911.38041.11331.11331.1133
H43.89402.08671.11331.77271.7727
H53.89402.08671.11331.77271.7727
H63.89402.08671.11331.77271.7727

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 113.170
O2 C3 H5 113.170 O2 C3 H6 113.170
H4 C3 H5 105.533 H4 C3 H6 105.533
H5 C3 H6 105.533
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability