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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-276.726909
Energy at 298.15K-276.730630
HF Energy-276.358892
Nuclear repulsion energy72.481010
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/TZVP
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 2923 2771 288.81      
2 A1 1523 1444 84.01      
3 A1 1201 1139 290.10      
4 A1 454 431 40.25      
5 E 2953 2799 177.58      
5 E 2953 2799 177.58      
6 E 1508 1430 2.90      
6 E 1508 1430 2.90      
7 E 1207 1144 0.14      
7 E 1207 1144 0.14      
8 E 114 108 48.32      
8 E 114 108 48.32      

Unscaled Zero Point Vibrational Energy (zpe) 8833.3 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8373.1 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/TZVP
ABC
5.39501 0.14778 0.14778

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.691
O2 0.000 0.000 -0.290
C3 0.000 0.000 -1.664
H4 0.000 1.017 -2.099
H5 0.880 -0.508 -2.099
H6 -0.880 -0.508 -2.099

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.98163.35583.92413.92413.9241
O21.98161.37422.07472.07472.0747
C33.35581.37421.10551.10551.1055
H43.92412.07471.10551.76081.7608
H53.92412.07471.10551.76081.7608
H63.92412.07471.10551.76081.7608

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 113.135
O2 C3 H5 113.135 O2 C3 H6 113.135
H4 C3 H5 105.572 H4 C3 H6 105.572
H5 C3 H6 105.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability