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

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-276.640127
Energy at 298.15K-276.643849
HF Energy-276.302443
Nuclear repulsion energy72.942453
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 CCD/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 2915 2759 246.42      
2 A1 1554 1471 112.29      
3 A1 1243 1176 270.59      
4 A1 494 468 42.42      
5 E 2938 2780 161.03      
5 E 2938 2780 161.03      
6 E 1553 1470 3.13      
6 E 1553 1470 3.13      
7 E 1217 1152 0.35      
7 E 1217 1152 0.35      
8 E 107 101 38.50      
8 E 107 101 38.50      

Unscaled Zero Point Vibrational Energy (zpe) 8917.3 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 8440.2 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 CCD/6-31G*
ABC
5.33720 0.15084 0.15084

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.671
O2 0.000 0.000 -0.276
C3 0.000 0.000 -1.652
H4 0.000 1.022 -2.089
H5 0.885 -0.511 -2.089
H6 -0.885 -0.511 -2.089

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.94653.32253.89653.89653.8965
O21.94651.37592.08172.08172.0817
C33.32251.37591.11181.11181.1118
H43.89652.08171.11181.77031.7703
H53.89652.08171.11181.77031.7703
H63.89652.08171.11181.77031.7703

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 113.176
O2 C3 H5 113.176 O2 C3 H6 113.176
H4 C3 H5 105.525 H4 C3 H6 105.525
H5 C3 H6 105.525
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability