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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-274.910779
Energy at 298.15K-274.914587
HF Energy-274.685199
Nuclear repulsion energy72.931807
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 2910 2778 360.65      
2 A1 1585 1514 261.80      
3 A1 1149 1098 333.36      
4 A1 521 498 10.15      
5 E 2912 2780 152.16      
5 E 2912 2780 152.16      
6 E 1610 1537 6.43      
6 E 1610 1537 6.43      
7 E 1219 1164 6.46      
7 E 1219 1164 6.46      
8 E 124 119 30.14      
8 E 124 119 30.14      

Unscaled Zero Point Vibrational Energy (zpe) 8947.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8543.2 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=FULL/3-21G
ABC
5.37998 0.15203 0.15203

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 1.657
O2 0.000 0.000 -0.245
C3 0.000 0.000 -1.660
H4 0.000 1.018 -2.103
H5 0.882 -0.509 -2.103
H6 -0.882 -0.509 -2.103

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.90123.31643.89473.89473.8947
O21.90121.41522.11872.11872.1187
C33.31641.41521.11021.11021.1102
H43.89472.11871.11021.76331.7633
H53.89472.11871.11021.76331.7633
H63.89472.11871.11021.76331.7633

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 113.513
O2 C3 H5 113.513 O2 C3 H6 113.513
H4 C3 H5 105.145 H4 C3 H6 105.145
H5 C3 H6 105.145
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability