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

using model chemistry: QCISD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/6-31+G**
 hartrees
Energy at 0K-276.686216
Energy at 298.15K-276.689949
HF Energy-276.316817
Nuclear repulsion energy72.267359
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 QCISD/6-31+G**
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 2951 2790 263.34      
2 A1 1523 1439 64.78      
3 A1 1200 1135 257.20      
4 A1 454 430 39.35      
5 E 2981 2818 155.34      
5 E 2981 2818 155.35      
6 E 1544 1460 1.38      
6 E 1544 1460 1.38      
7 E 1204 1138 0.04      
7 E 1204 1138 0.04      
8 E 119 113 51.77      
8 E 119 113 51.77      

Unscaled Zero Point Vibrational Energy (zpe) 8912.2 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 8425.5 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 QCISD/6-31+G**
ABC
5.35248 0.14701 0.14701

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.694
O2 0.000 0.000 -0.288
C3 0.000 0.000 -1.674
H4 0.000 1.021 -2.096
H5 0.884 -0.510 -2.096
H6 -0.884 -0.510 -2.096

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.98223.36873.92573.92573.9257
O21.98221.38652.07662.07662.0766
C33.36871.38651.10441.10441.1044
H43.92572.07661.10441.76781.7678
H53.92572.07661.10441.76781.7678
H63.92572.07661.10441.76781.7678

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 112.466
O2 C3 H5 112.466 O2 C3 H6 112.466
H4 C3 H5 106.317 H4 C3 H6 106.317
H5 C3 H6 106.318
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability