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

using model chemistry: CCD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-276.721887
Energy at 298.15K-276.725639
HF Energy-276.341892
Nuclear repulsion energy72.973118
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/6-311G**
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 2888 2758 278.67      
2 A1 1530 1462 98.61      
3 A1 1238 1182 279.78      
4 A1 486 464 43.05      
5 E 2900 2769 203.52      
5 E 2900 2769 203.52      
6 E 1511 1443 2.98      
6 E 1511 1443 2.98      
7 E 1212 1158 0.10      
7 E 1212 1158 0.09      
8 E 114 109 38.67      
8 E 114 109 38.67      

Unscaled Zero Point Vibrational Energy (zpe) 8808.2 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8412.7 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/6-311G**
ABC
5.35400 0.15071 0.15071

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.673
O2 0.000 0.000 -0.280
C3 0.000 0.000 -1.648
H4 0.000 1.020 -2.091
H5 0.884 -0.510 -2.091
H6 -0.884 -0.510 -2.091

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.95343.32123.90023.90023.9002
O21.95341.36772.07872.07872.0787
C33.32121.36771.11261.11261.1126
H43.90022.07871.11261.76751.7675
H53.90022.07871.11261.76751.7675
H63.90022.07871.11261.76751.7675

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 113.475
O2 C3 H5 113.475 O2 C3 H6 113.475
H4 C3 H5 105.187 H4 C3 H6 105.187
H5 C3 H6 105.187
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability