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

using model chemistry: MP2=FULL/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=FULL/3-21G*
 hartrees
Energy at 0K-274.932003
Energy at 298.15K-274.935926
HF Energy-274.701765
Nuclear repulsion energy73.162999
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/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 2938 2786 252.46      
2 A1 1581 1499 176.27      
3 A1 1134 1075 267.75      
4 A1 548 519 12.64      
5 E 2949 2796 137.01      
5 E 2949 2796 137.01      
6 E 1610 1526 3.87      
6 E 1610 1526 3.87      
7 E 1214 1151 4.51      
7 E 1214 1151 4.51      
8 E 156 148 34.76      
8 E 156 148 34.76      

Unscaled Zero Point Vibrational Energy (zpe) 9029.5 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8560.0 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/3-21G*
ABC
5.37522 0.15349 0.15349

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.646
O2 0.000 0.000 -0.233
C3 0.000 0.000 -1.659
H4 0.000 1.018 -2.094
H5 0.882 -0.509 -2.094
H6 -0.882 -0.509 -2.094

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.87863.30463.87573.87573.8757
O21.87861.42602.12142.12142.1214
C33.30461.42601.10741.10741.1074
H43.87572.12141.10741.76401.7640
H53.87572.12141.10741.76401.7640
H63.87572.12141.10741.76401.7640

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 113.122
O2 C3 H5 113.122 O2 C3 H6 113.122
H4 C3 H5 105.586 H4 C3 H6 105.586
H5 C3 H6 105.586
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability