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

using model chemistry: CCSD(T)=FULL/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)=FULL/cc-pVDZ
 hartrees
Energy at 0K-276.711296
Energy at 298.15K-276.715108
HF Energy-276.328978
Nuclear repulsion energy72.736668
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/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 2869 2764        
2 A1 1493 1438        
3 A1 1218 1173        
4 A1 485 468        
5 E 2890 2784        
5 E 2890 2784        
6 E 1484 1429        
6 E 1484 1429        
7 E 1187 1144        
7 E 1187 1143        
8 E 135 130        
8 E 135 130        

Unscaled Zero Point Vibrational Energy (zpe) 8728.6 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 8407.4 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/cc-pVDZ
ABC
5.26760 0.15026 0.15026

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.674
O2 0.000 0.000 -0.275
C3 0.000 0.000 -1.652
H4 0.000 1.029 -2.101
H5 0.891 -0.514 -2.101
H6 -0.891 -0.514 -2.101

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.94963.32633.91273.91273.9127
O21.94961.37672.09542.09542.0954
C33.32631.37671.12241.12241.1224
H43.91272.09541.12241.78201.7820
H53.91272.09541.12241.78201.7820
H63.91272.09541.12241.78201.7820

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 113.565
O2 C3 H5 113.565 O2 C3 H6 113.565
H4 C3 H5 105.085 H4 C3 H6 105.085
H5 C3 H6 105.085
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability