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

using model chemistry: MP2=FULL/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 MP2=FULL/TZVP
 hartrees
Energy at 0K-276.836589
Energy at 298.15K-276.840333
HF Energy-276.359023
Nuclear repulsion energy72.647958
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 MP2=FULL/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 2922 2784 288.40      
2 A1 1524 1452 83.41      
3 A1 1204 1147 288.19      
4 A1 455 434 38.58      
5 E 2954 2814 175.84      
5 E 2954 2814 175.84      
6 E 1509 1437 2.77      
6 E 1509 1437 2.77      
7 E 1208 1151 0.14      
7 E 1208 1151 0.14      
8 E 120 115 48.48      
8 E 120 115 48.48      

Unscaled Zero Point Vibrational Energy (zpe) 8843.7 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 8425.4 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 MP2=FULL/TZVP
ABC
5.40363 0.14864 0.14864

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 -0.287
C3 0.000 0.000 -1.660
H4 0.000 1.016 -2.095
H5 0.880 -0.508 -2.095
H6 -0.880 -0.508 -2.095

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.97313.34633.91463.91463.9146
O21.97311.37312.07322.07322.0732
C33.34631.37311.10471.10471.1047
H43.91462.07321.10471.75941.7594
H53.91462.07321.10471.75941.7594
H63.91462.07321.10471.75941.7594

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 113.145
O2 C3 H5 113.145 O2 C3 H6 113.145
H4 C3 H5 105.561 H4 C3 H6 105.561
H5 C3 H6 105.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability