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

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-276.681263
Energy at 298.15K-276.685022
HF Energy-276.317003
Nuclear repulsion energy72.405461
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 CCD/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 2963 2792 236.91      
2 A1 1532 1443 51.86      
3 A1 1217 1147 253.71      
4 A1 459 433 44.26      
5 E 2996 2823 161.19      
5 E 2996 2823 161.19      
6 E 1550 1460 0.95      
6 E 1550 1460 0.95      
7 E 1213 1143 0.28      
7 E 1213 1143 0.28      
8 E 124 117 56.03      
8 E 124 117 56.03      

Unscaled Zero Point Vibrational Energy (zpe) 8967.9 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 8450.4 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 CCD/6-31+G**
ABC
5.36520 0.14763 0.14763

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.691
O2 0.000 0.000 -0.287
C3 0.000 0.000 -1.670
H4 0.000 1.019 -2.094
H5 0.883 -0.510 -2.094
H6 -0.883 -0.510 -2.094

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.97813.36103.91953.91953.9195
O21.97811.38302.07432.07432.0743
C33.36101.38301.10391.10391.1039
H43.91952.07431.10391.76571.7657
H53.91952.07431.10391.76571.7657
H63.91952.07431.10391.76571.7657

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 112.564
O2 C3 H5 112.564 O2 C3 H6 112.564
H4 C3 H5 106.209 H4 C3 H6 106.209
H5 C3 H6 106.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability