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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-276.666330
Energy at 298.15K-276.670057
HF Energy-276.307529
Nuclear repulsion energy73.036645
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 2950 2766 261.98      
2 A1 1563 1466 123.95      
3 A1 1248 1170 269.58      
4 A1 493 462 43.48      
5 E 2975 2790 174.17      
5 E 2975 2790 174.17      
6 E 1561 1463 4.69      
6 E 1561 1463 4.69      
7 E 1226 1150 0.04      
7 E 1226 1150 0.04      
8 E 106 99 37.23      
8 E 106 99 37.23      

Unscaled Zero Point Vibrational Energy (zpe) 8994.9 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 8433.6 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 CCD/6-31G**
ABC
5.40808 0.15095 0.15095

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 -0.277
C3 0.000 0.000 -1.650
H4 0.000 1.015 -2.089
H5 0.879 -0.508 -2.089
H6 -0.879 -0.508 -2.089

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.94753.32093.89423.89423.8942
O21.94751.37342.07712.07712.0771
C33.32091.37341.10611.10611.1061
H43.89422.07711.10611.75871.7587
H53.89422.07711.10611.75871.7587
H63.89422.07711.10611.75871.7587

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 113.365
O2 C3 H5 113.365 O2 C3 H6 113.365
H4 C3 H5 105.312 H4 C3 H6 105.312
H5 C3 H6 105.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability