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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-276.498872
Energy at 298.15K-276.502636
HF Energy-276.261531
Nuclear repulsion energy72.252759
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 2877 2760 229.18      
2 A1 1532 1470 99.37      
3 A1 1154 1107 209.14      
4 A1 491 471 31.87      
5 E 2897 2779 164.01      
5 E 2897 2779 164.01      
6 E 1550 1487 3.11      
6 E 1550 1487 3.11      
7 E 1181 1133 0.55      
7 E 1181 1133 0.55      
8 E 122 117 50.68      
8 E 122 117 50.68      

Unscaled Zero Point Vibrational Energy (zpe) 8776.0 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 8420.6 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
5.26163 0.14865 0.14865

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 1.678
O2 0.000 0.000 -0.259
C3 0.000 0.000 -1.677
H4 0.000 1.029 -2.107
H5 0.891 -0.515 -2.107
H6 -0.891 -0.515 -2.107

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.93743.35493.92223.92223.9222
O21.93741.41752.11482.11482.1148
C33.35491.41751.11551.11551.1155
H43.92222.11481.11551.78301.7830
H53.92222.11481.11551.78301.7830
H63.92222.11481.11551.78301.7830

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 112.660
O2 C3 H5 112.660 O2 C3 H6 112.660
H4 C3 H5 106.103 H4 C3 H6 106.103
H5 C3 H6 106.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability