return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/TZVP

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/TZVP
 hartrees
Energy at 0K-276.738864
Energy at 298.15K-276.742607
HF Energy-276.359052
Nuclear repulsion energy72.661396
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/TZVP
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 2911 2760 250.94      
2 A1 1536 1456 71.12      
3 A1 1225 1161 261.72      
4 A1 460 437 44.74      
5 E 2927 2775 191.43      
5 E 2927 2775 191.43      
6 E 1516 1437 2.77      
6 E 1516 1437 2.77      
7 E 1217 1154 0.21      
7 E 1217 1154 0.21      
8 E 118 111 51.50      
8 E 117 111 51.50      

Unscaled Zero Point Vibrational Energy (zpe) 8844.2 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8384.3 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 CCD/TZVP
ABC
5.38191 0.14871 0.14871

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.686
O2 0.000 0.000 -0.289
C3 0.000 0.000 -1.659
H4 0.000 1.018 -2.094
H5 0.881 -0.509 -2.094
H6 -0.881 -0.509 -2.094

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.97493.34453.91473.91473.9147
O21.97491.36962.07242.07242.0724
C33.34451.36961.10711.10711.1071
H43.91472.07241.10711.76291.7629
H53.91472.07241.10711.76291.7629
H63.91472.07241.10711.76291.7629

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 113.170
O2 C3 H5 113.170 O2 C3 H6 113.170
H4 C3 H5 105.533 H4 C3 H6 105.533
H5 C3 H6 105.533
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability