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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-274.926724
Energy at 298.15K-274.930642
HF Energy-274.701712
Nuclear repulsion energy73.044144
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 2938 2795 252.87      
2 A1 1581 1504 176.36      
3 A1 1133 1078 271.44      
4 A1 550 523 13.82      
5 E 2948 2805 137.52      
5 E 2948 2805 137.52      
6 E 1610 1532 3.94      
6 E 1610 1532 3.94      
7 E 1214 1154 4.57      
7 E 1214 1154 4.57      
8 E 154 146 34.55      
8 E 154 146 34.55      

Unscaled Zero Point Vibrational Energy (zpe) 9026.7 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8587.1 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
5.37391 0.15285 0.15285

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 1.650
O2 0.000 0.000 -0.235
C3 0.000 0.000 -1.662
H4 0.000 1.019 -2.097
H5 0.882 -0.509 -2.097
H6 -0.882 -0.509 -2.097

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.88503.31133.88233.88233.8823
O21.88501.42632.12182.12182.1218
C33.31131.42631.10761.10761.1076
H43.88232.12181.10761.76431.7643
H53.88232.12181.10761.76431.7643
H63.88232.12181.10761.76431.7643

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 113.125
O2 C3 H5 113.125 O2 C3 H6 113.125
H4 C3 H5 105.583 H4 C3 H6 105.583
H5 C3 H6 105.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability