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

using model chemistry: MP2=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-276.683392
Energy at 298.15K-276.687223
HF Energy-276.329258
Nuclear repulsion energy72.812096
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-pVDZ
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 2917 2772 309.95      
2 A1 1501 1426 113.74      
3 A1 1226 1166 293.73      
4 A1 486 462 32.01      
5 E 2956 2810 169.33      
5 E 2956 2810 169.33      
6 E 1497 1422 2.97      
6 E 1497 1422 2.97      
7 E 1197 1138 0.35      
7 E 1197 1138 0.35      
8 E 139 133 37.03      
8 E 139 133 37.03      

Unscaled Zero Point Vibrational Energy (zpe) 8854.8 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 8415.6 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-pVDZ
ABC
5.31298 0.15036 0.15036

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.674
O2 0.000 0.000 -0.276
C3 0.000 0.000 -1.651
H4 0.000 1.024 -2.098
H5 0.887 -0.512 -2.098
H6 -0.887 -0.512 -2.098

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.95043.32533.90913.90913.9091
O21.95041.37502.09032.09032.0903
C33.32531.37501.11771.11771.1177
H43.90912.09031.11771.77431.7743
H53.90912.09031.11771.77431.7743
H63.90912.09031.11771.77431.7743

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 113.579
O2 C3 H5 113.579 O2 C3 H6 113.579
H4 C3 H5 105.069 H4 C3 H6 105.069
H5 C3 H6 105.069
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability