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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-276.684406
Energy at 298.15K-276.688147
HF Energy-276.337246
Nuclear repulsion energy72.865127
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 MP2/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2907 2762 322.18      
2 A1 1538 1462 112.20      
3 A1 1215 1155 308.87      
4 A1 483 459 35.65      
5 E 2937 2791 187.94      
5 E 2937 2791 187.94      
6 E 1537 1461 1.65      
6 E 1537 1461 1.65      
7 E 1209 1149 0.94      
7 E 1209 1149 0.94      
8 E 114 108 37.23      
8 E 114 108 37.23      

Unscaled Zero Point Vibrational Energy (zpe) 8868.0 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 8427.3 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 MP2/6-311G*
ABC
5.36795 0.15012 0.15012

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.669
O2 0.000 0.000 -0.276
C3 0.000 0.000 -1.648
H4 0.000 1.018 -2.089
H5 0.882 -0.509 -2.089
H6 -0.882 -0.509 -2.089

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.94523.31703.89393.89393.8939
O21.94521.37172.07952.07952.0795
C33.31701.37171.10971.10971.1097
H43.89392.07951.10971.76341.7634
H53.89392.07951.10971.76341.7634
H63.89392.07951.10971.76341.7634

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 113.445
O2 C3 H5 113.445 O2 C3 H6 113.445
H4 C3 H5 105.221 H4 C3 H6 105.221
H5 C3 H6 105.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability