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

using model chemistry: MP4=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-276.906424
Energy at 298.15K-276.910260
HF Energy-276.370168
Nuclear repulsion energy73.737100
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/aug-cc-pVTZ
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 2902 2813        
2 A1 1468 1423        
3 A1 1189 1152        
4 A1 473 458        
5 E 2910 2820        
5 E 2909 2820        
6 E 1516 1469        
6 E 1515 1469        
7 E 1187 1150        
7 E 1186 1149        
8 E 146 142        
8 E 143 139        

Unscaled Zero Point Vibrational Energy (zpe) 8771.7 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 8502.4 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/aug-cc-pVTZ
ABC
5.38337 0.15502 0.15502

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.644
O2 0.000 0.000 -0.259
C3 0.000 0.000 -1.637
H4 0.000 1.018 -2.065
H5 0.881 -0.509 -2.065
H6 -0.881 -0.509 -2.065

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.90363.28173.84613.84613.8461
O21.90361.37812.07252.07252.0725
C33.28171.37811.10381.10381.1038
H43.84612.07251.10381.76271.7627
H53.84612.07251.10381.76271.7627
H63.84612.07251.10381.76271.7627

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 112.780
O2 C3 H5 112.780 O2 C3 H6 112.780
H4 C3 H5 105.969 H4 C3 H6 105.969
H5 C3 H6 105.969
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability