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

using model chemistry: MP4=FULL/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/cc-pVTZ
 hartrees
Energy at 0K-276.881854
Energy at 298.15K-276.885592
HF Energy-276.368334
Nuclear repulsion energy72.831348
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/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 2794        
2 A1 1490 1435        
3 A1 1186 1142        
4 A1 457 440        
5 E 2907 2800        
5 E 2907 2799        
6 E 1508 1452        
6 E 1507 1451        
7 E 1186 1142        
7 E 1185 1141        
8 E 122 117        
8 E 118 113        

Unscaled Zero Point Vibrational Energy (zpe) 8737.0 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 8412.9 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/cc-pVTZ
ABC
5.41573 0.14973 0.14973

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.678
O2 0.000 0.000 -0.281
C3 0.000 0.000 -1.658
H4 0.000 1.015 -2.089
H5 0.879 -0.507 -2.089
H6 -0.879 -0.507 -2.089

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.95923.33603.90153.90153.9015
O21.95921.37682.07332.07332.0733
C33.33601.37681.10251.10251.1025
H43.90152.07331.10251.75741.7574
H53.90152.07331.10251.75741.7574
H63.90152.07331.10251.75741.7574

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 113.026
O2 C3 H5 113.026 O2 C3 H6 113.026
H4 C3 H5 105.694 H4 C3 H6 105.694
H5 C3 H6 105.694
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability