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

using model chemistry: MP4=FULL/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 MP4=FULL/3-21G
 hartrees
Energy at 0K-274.933902
Energy at 298.15K-274.937674
HF Energy-274.684514
Nuclear repulsion energy72.599585
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 MP4=FULL/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 2851 2791        
2 A1 1547 1514        
3 A1 1119 1095        
4 A1 508 498        
5 E 2859 2798        
5 E 2859 2798        
6 E 1579 1546        
6 E 1579 1546        
7 E 1191 1166        
7 E 1191 1166        
8 E 120 117        
8 E 120 117        

Unscaled Zero Point Vibrational Energy (zpe) 8761.5 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8575.7 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 MP4=FULL/3-21G
ABC
5.32045 0.15069 0.15069

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.663
O2 0.000 0.000 -0.245
C3 0.000 0.000 -1.669
H4 0.000 1.024 -2.109
H5 0.887 -0.512 -2.109
H6 -0.887 -0.512 -2.109

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.90813.33263.90863.90863.9086
O21.90811.42462.12672.12672.1267
C33.33261.42461.11411.11411.1141
H43.90862.12671.11411.77311.7731
H53.90862.12671.11411.77311.7731
H63.90862.12671.11411.77311.7731

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 113.237
O2 C3 H5 113.237 O2 C3 H6 113.237
H4 C3 H5 105.457 H4 C3 H6 105.457
H5 C3 H6 105.457
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability