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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-276.661668
Energy at 298.15K-276.665394
HF Energy-276.302260
Nuclear repulsion energy73.038766
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 CCSD(T)=FULL/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 2880 2796        
2 A1 1541 1496        
3 A1 1222 1186        
4 A1 488 473        
5 E 2896 2811        
5 E 2896 2811        
6 E 1541 1496        
6 E 1541 1496        
7 E 1206 1171        
7 E 1206 1171        
8 E 111 108        
8 E 110 107        

Unscaled Zero Point Vibrational Energy (zpe) 8818.7 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 8560.3 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 CCSD(T)=FULL/6-31G*
ABC
5.31896 0.15160 0.15160

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.666
O2 0.000 0.000 -0.270
C3 0.000 0.000 -1.649
H4 0.000 1.024 -2.088
H5 0.887 -0.512 -2.088
H6 -0.887 -0.512 -2.088

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.93613.31473.89063.89063.8906
O21.93611.37862.08592.08592.0859
C33.31471.37861.11391.11391.1139
H43.89062.08591.11391.77331.7733
H53.89062.08591.11391.77331.7733
H63.89062.08591.11391.77331.7733

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 113.199
O2 C3 H5 113.199 O2 C3 H6 113.199
H4 C3 H5 105.499 H4 C3 H6 105.499
H5 C3 H6 105.499
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability