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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-276.668294
Energy at 298.15K-276.672031
HF Energy-276.316721
Nuclear repulsion energy72.183368
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 MP2/6-31+G**
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 2976 2799 262.70      
2 A1 1517 1427 55.10      
3 A1 1189 1118 274.36      
4 A1 451 424 39.97      
5 E 3023 2843 147.05      
5 E 3023 2843 147.05      
6 E 1544 1452 0.77      
6 E 1544 1452 0.77      
7 E 1203 1131 0.02      
7 E 1203 1131 0.02      
8 E 122 114 54.80      
8 E 122 114 54.80      

Unscaled Zero Point Vibrational Energy (zpe) 8957.2 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 8425.2 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 MP2/6-31+G**
ABC
5.36765 0.14652 0.14652

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.697
O2 0.000 0.000 -0.289
C3 0.000 0.000 -1.678
H4 0.000 1.019 -2.098
H5 0.883 -0.510 -2.098
H6 -0.883 -0.510 -2.098

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.98623.37503.92983.92983.9298
O21.98621.38882.07652.07652.0765
C33.37501.38881.10251.10251.1025
H43.92982.07651.10251.76531.7653
H53.92982.07651.10251.76531.7653
H63.92982.07651.10251.76531.7653

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 112.414
O2 C3 H5 112.414 O2 C3 H6 112.414
H4 C3 H5 106.375 H4 C3 H6 106.375
H5 C3 H6 106.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability