return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4=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 MP4=FULL/6-311G**
 hartrees
Energy at 0K-276.910310
Energy at 298.15K-276.914035
HF Energy-276.341640
Nuclear repulsion energy72.853985
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 MP4=FULL/6-311G**
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 2863 2752        
2 A1 1509 1451        
3 A1 1204 1158        
4 A1 479 460        
5 E 2879 2768        
5 E 2878 2768        
6 E 1491 1434        
6 E 1491 1433        
7 E 1194 1148        
7 E 1194 1148        
8 E 111 107        
8 E 110 106        

Unscaled Zero Point Vibrational Energy (zpe) 8701.2 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 8366.2 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 MP4=FULL/6-311G**
ABC
5.33715 0.15038 0.15038

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.674
O2 0.000 0.000 -0.278
C3 0.000 0.000 -1.652
H4 0.000 1.022 -2.095
H5 0.885 -0.511 -2.095
H6 -0.885 -0.511 -2.095

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.95183.32593.90523.90523.9052
O21.95181.37412.08492.08492.0849
C33.32591.37411.11401.11401.1140
H43.90522.08491.11401.77031.7703
H53.90522.08491.11401.77031.7703
H63.90522.08491.11401.77031.7703

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 113.440
O2 C3 H5 113.440 O2 C3 H6 113.440
H4 C3 H5 105.227 H4 C3 H6 105.227
H5 C3 H6 105.227
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability