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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-276.635134
Energy at 298.15K-276.638860
HF Energy-276.302606
Nuclear repulsion energy73.031151
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 MP3/6-31G*
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 2940 2759 238.43      
2 A1 1563 1467 104.52      
3 A1 1251 1174 263.71      
4 A1 495 465 44.66      
5 E 2960 2778 167.57      
5 E 2960 2778 167.57      
6 E 1562 1466 3.10      
6 E 1562 1466 3.10      
7 E 1224 1149 0.20      
7 E 1224 1149 0.20      
8 E 106 100 39.05      
8 E 106 100 39.05      

Unscaled Zero Point Vibrational Energy (zpe) 8976.7 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 8425.5 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 MP3/6-31G*
ABC
5.35809 0.15116 0.15116

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.669
O2 0.000 0.000 -0.276
C3 0.000 0.000 -1.650
H4 0.000 1.020 -2.087
H5 0.883 -0.510 -2.087
H6 -0.883 -0.510 -2.087

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.94483.31893.89213.89213.8921
O21.94481.37412.07872.07872.0787
C33.31891.37411.10981.10981.1098
H43.89212.07871.10981.76691.7669
H53.89212.07871.10981.76691.7669
H63.89212.07871.10981.76691.7669

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 113.196
O2 C3 H5 113.196 O2 C3 H6 113.196
H4 C3 H5 105.503 H4 C3 H6 105.503
H5 C3 H6 105.503
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability