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

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-276.848106
Energy at 298.15K-276.851868
HF Energy-276.368505
Nuclear repulsion energy72.903501
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=FULL/cc-pVTZ
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 2945 2796 253.75      
2 A1 1502 1426 55.48      
3 A1 1204 1143 271.73      
4 A1 458 434 37.29      
5 E 2963 2813 131.81      
5 E 2963 2813 131.81      
6 E 1525 1447 0.92      
6 E 1525 1447 0.92      
7 E 1199 1138 0.33      
7 E 1199 1138 0.33      
8 E 125 119 42.94      
8 E 125 119 42.94      

Unscaled Zero Point Vibrational Energy (zpe) 8864.7 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8416.2 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 MP2=FULL/cc-pVTZ
ABC
5.45222 0.14978 0.14978

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.679
O2 0.000 0.000 -0.283
C3 0.000 0.000 -1.656
H4 0.000 1.011 -2.087
H5 0.876 -0.506 -2.087
H6 -0.876 -0.506 -2.087

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.96213.33483.89903.89903.8990
O21.96211.37272.06772.06772.0677
C33.33481.37271.09921.09921.0992
H43.89902.06771.09921.75151.7515
H53.89902.06771.09921.75151.7515
H63.89902.06771.09921.75151.7515

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 113.074
O2 C3 H5 113.074 O2 C3 H6 113.074
H4 C3 H5 105.640 H4 C3 H6 105.640
H5 C3 H6 105.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability