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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at G2
 hartrees
Energy at 0K-276.823474
Energy at 298.15K-276.817892
HF Energy-276.303177
Nuclear repulsion energy73.712586
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 HF/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 3040 2865 247.53      
2 A1 1658 1562 106.04      
3 A1 1319 1242 282.22      
4 A1 498 469 47.14      
5 E 3030 2855 257.51      
5 E 3030 2855 257.51      
6 E 1655 1559 5.83      
6 E 1655 1559 5.83      
7 E 1307 1231 1.57      
7 E 1307 1231 1.57      
8 E 114 108 44.29      
8 E 114 108 44.29      

Unscaled Zero Point Vibrational Energy (zpe) 9363.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8822.5 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 MP2=FULL/6-31G*
ABC
5.37053 0.15165 0.15165

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=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 -0.272
C3 0.000 0.000 -1.649
H4 0.000 1.019 -2.085
H5 0.882 -0.509 -2.085
H6 -0.882 -0.509 -2.085

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.93733.31463.88673.88673.8867
O21.93731.37732.08022.08022.0802
C33.31461.37731.10841.10841.1084
H43.88672.08021.10841.76481.7648
H53.88672.08021.10841.76481.7648
H63.88672.08021.10841.76481.7648

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 113.324
O2 C3 H5 113.324 O2 C3 H6 113.324
H4 C3 H5 105.359 H4 C3 H6 105.359
H5 C3 H6 105.359
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability