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

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-274.937502
Energy at 298.15K-274.941431
HF Energy-274.701629
Nuclear repulsion energy73.136772
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/3-21G*
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 2891 2765 206.35      
2 A1 1565 1496 129.38      
3 A1 1142 1092 223.68      
4 A1 555 531 20.69      
5 E 2892 2766 140.81      
5 E 2892 2766 140.81      
6 E 1590 1521 3.17      
6 E 1590 1521 3.17      
7 E 1200 1147 1.69      
7 E 1200 1147 1.69      
8 E 157 150 38.08      
8 E 157 150 38.08      

Unscaled Zero Point Vibrational Energy (zpe) 8914.6 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8526.8 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/3-21G*
ABC
5.33451 0.15349 0.15349

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.646
O2 0.000 0.000 -0.235
C3 0.000 0.000 -1.657
H4 0.000 1.022 -2.095
H5 0.885 -0.511 -2.095
H6 -0.885 -0.511 -2.095

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.88053.30343.87793.87793.8779
O21.88051.42292.12262.12262.1226
C33.30341.42291.11201.11201.1120
H43.87792.12261.11201.77081.7708
H53.87792.12261.11201.77081.7708
H63.87792.12261.11201.77081.7708

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 113.160
O2 C3 H5 113.160 O2 C3 H6 113.160
H4 C3 H5 105.543 H4 C3 H6 105.543
H5 C3 H6 105.543
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability