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

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**
 hartrees
Energy at 0K-276.662615
Energy at 298.15K-276.666349
HF Energy-276.307544
Nuclear repulsion energy73.185240
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2962 2768 305.11      
2 A1 1557 1455 147.54      
3 A1 1234 1153 295.65      
4 A1 487 455 35.21      
5 E 3001 2805 156.97      
5 E 3001 2805 156.97      
6 E 1560 1457 4.67      
6 E 1560 1457 4.67      
7 E 1223 1143 1.01      
7 E 1223 1143 1.01      
8 E 110 102 34.77      
8 E 110 102 34.77      

Unscaled Zero Point Vibrational Energy (zpe) 9014.4 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8423.1 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=FULL/6-31G**
ABC
5.43088 0.15174 0.15174

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.666
O2 0.000 0.000 -0.272
C3 0.000 0.000 -1.648
H4 0.000 1.013 -2.085
H5 0.877 -0.507 -2.085
H6 -0.877 -0.507 -2.085

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.93803.31313.88543.88543.8854
O21.93801.37512.07692.07692.0769
C33.31311.37511.10381.10381.1038
H43.88542.07691.10381.75501.7550
H53.88542.07691.10381.75501.7550
H63.88542.07691.10381.75501.7550

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 113.372
O2 C3 H5 113.372 O2 C3 H6 113.372
H4 C3 H5 105.304 H4 C3 H6 105.304
H5 C3 H6 105.304
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability