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

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-274.904581
Energy at 298.15K-274.908402
HF Energy-274.685391
Nuclear repulsion energy73.052215
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 CISD/3-21G
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 2901 2731 312.27      
2 A1 1587 1494 199.43      
3 A1 1170 1101 266.84      
4 A1 528 497 18.22      
5 E 2889 2719 169.69      
5 E 2889 2719 169.68      
6 E 1610 1516 5.86      
6 E 1610 1516 5.86      
7 E 1219 1147 2.60      
7 E 1219 1147 2.60      
8 E 126 118 34.77      
8 E 126 118 34.77      

Unscaled Zero Point Vibrational Energy (zpe) 8935.9 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 8411.4 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 CISD/3-21G
ABC
5.37109 0.15255 0.15255

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.654
O2 0.000 0.000 -0.246
C3 0.000 0.000 -1.655
H4 0.000 1.019 -2.099
H5 0.882 -0.509 -2.099
H6 -0.882 -0.509 -2.099

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.90083.30953.88903.88903.8890
O21.90081.40872.11412.11412.1141
C33.30951.40871.11121.11121.1112
H43.88902.11411.11121.76471.7647
H53.88902.11411.11121.76471.7647
H63.88902.11411.11121.76471.7647

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 113.529
O2 C3 H5 113.529 O2 C3 H6 113.529
H4 C3 H5 105.126 H4 C3 H6 105.126
H5 C3 H6 105.126
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability