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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-274.906046
Energy at 298.15K-274.909849
HF Energy-274.685145
Nuclear repulsion energy72.842341
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 MP2/3-21G
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 2909 2777 361.20      
2 A1 1585 1513 262.22      
3 A1 1149 1097 336.80      
4 A1 523 499 10.87      
5 E 2911 2779 152.37      
5 E 2911 2779 152.37      
6 E 1610 1536 6.49      
6 E 1610 1536 6.49      
7 E 1219 1163 6.54      
7 E 1219 1163 6.54      
8 E 122 117 29.97      
8 E 122 117 29.97      

Unscaled Zero Point Vibrational Energy (zpe) 8945.4 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 8538.4 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 MP2/3-21G
ABC
5.37858 0.15155 0.15155

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.660
O2 0.000 0.000 -0.246
C3 0.000 0.000 -1.662
H4 0.000 1.018 -2.105
H5 0.882 -0.509 -2.105
H6 -0.882 -0.509 -2.105

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.90603.32153.89973.89973.8997
O21.90601.41552.11912.11912.1191
C33.32151.41551.11031.11031.1103
H43.89972.11911.11031.76351.7635
H53.89972.11911.11031.76351.7635
H63.89972.11911.11031.76351.7635

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 113.510
O2 C3 H5 113.510 O2 C3 H6 113.510
H4 C3 H5 105.147 H4 C3 H6 105.147
H5 C3 H6 105.147
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability