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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-276.877472
Energy at 298.15K-276.881215
HF Energy-276.341930
Nuclear repulsion energy72.995337
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/6-311G**
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 2906 2757 329.16      
2 A1 1521 1442 116.48      
3 A1 1221 1158 311.08      
4 A1 481 456 35.53      
5 E 2931 2781 189.60      
5 E 2931 2781 189.60      
6 E 1504 1427 2.95      
6 E 1504 1427 2.95      
7 E 1206 1144 0.31      
7 E 1206 1144 0.31      
8 E 114 108 35.42      
8 E 114 108 35.42      

Unscaled Zero Point Vibrational Energy (zpe) 8820.2 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8366.8 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/6-311G**
ABC
5.38133 0.15079 0.15079

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.672
O2 0.000 0.000 -0.279
C3 0.000 0.000 -1.649
H4 0.000 1.018 -2.091
H5 0.882 -0.509 -2.091
H6 -0.882 -0.509 -2.091

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.95113.32103.89893.89893.8989
O21.95111.36992.07882.07882.0788
C33.32101.36991.11001.11001.1100
H43.89892.07881.11001.76301.7630
H53.89892.07881.11001.76301.7630
H63.89892.07881.11001.76301.7630

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 113.503
O2 C3 H5 113.503 O2 C3 H6 113.503
H4 C3 H5 105.155 H4 C3 H6 105.155
H5 C3 H6 105.155
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability