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

using model chemistry: CCSD(T)/cc-pVDZ

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)/cc-pVDZ
 hartrees
Energy at 0K-276.705005
Energy at 298.15K-276.708806
HF Energy-276.328813
Nuclear repulsion energy72.535949
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)/cc-pVDZ
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 2864 2803        
2 A1 1490 1459        
3 A1 1216 1190        
4 A1 487 476        
5 E 2883 2822        
5 E 2883 2822        
6 E 1481 1450        
6 E 1481 1450        
7 E 1185 1160        
7 E 1185 1160        
8 E 132 129        
8 E 132 129        

Unscaled Zero Point Vibrational Energy (zpe) 8709.8 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8525.2 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)/cc-pVDZ
ABC
5.25683 0.14921 0.14921

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.681
O2 0.000 0.000 -0.279
C3 0.000 0.000 -1.657
H4 0.000 1.030 -2.106
H5 0.892 -0.515 -2.106
H6 -0.892 -0.515 -2.106

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.96003.33753.92423.92423.9242
O21.96001.37752.09702.09702.0970
C33.33751.37751.12361.12361.1236
H43.92422.09701.12361.78381.7838
H53.92422.09701.12361.78381.7838
H63.92422.09701.12361.78381.7838

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 113.564
O2 C3 H5 113.564 O2 C3 H6 113.564
H4 C3 H5 105.087 H4 C3 H6 105.087
H5 C3 H6 105.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability