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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-23.406413
Energy at 298.15K-23.410111
HF Energy-23.095083
Nuclear repulsion energy22.803049
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/CEP-31G*
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 2943 2794 289.27      
2 A1 1511 1435 98.04      
3 A1 1180 1121 247.32      
4 A1 421 399 35.91      
5 E 2993 2841 164.07      
5 E 2993 2841 164.07      
6 E 1515 1438 1.80      
6 E 1515 1438 1.80      
7 E 1183 1123 3.31      
7 E 1183 1123 3.31      
8 E 122 116 42.08      
8 E 122 116 42.08      

Unscaled Zero Point Vibrational Energy (zpe) 8840.6 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8393.3 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/CEP-31G*
ABC
5.22409 0.14498 0.14498

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.706
O2 0.000 0.000 -0.288
C3 0.000 0.000 -1.686
H4 0.000 1.033 -2.115
H5 0.895 -0.517 -2.115
H6 -0.895 -0.517 -2.115

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.99343.39183.95753.95753.9575
O21.99341.39842.09882.09882.0988
C33.39181.39841.11841.11841.1184
H43.95752.09881.11841.78941.7894
H53.95752.09881.11841.78941.7894
H63.95752.09881.11841.78941.7894

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 112.528
O2 C3 H5 112.528 O2 C3 H6 112.528
H4 C3 H5 106.249 H4 C3 H6 106.249
H5 C3 H6 106.249
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability