return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-276.827106
Energy at 298.15K-276.830832
HF Energy-276.370786
Nuclear repulsion energy72.493803
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/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2910 2784 223.98      
2 A1 1503 1438 32.66      
3 A1 1214 1162 259.70      
4 A1 455 436 48.71      
5 E 2929 2803 139.62      
5 E 2929 2803 139.62      
6 E 1521 1455 0.07      
6 E 1521 1455 0.07      
7 E 1201 1150 0.20      
7 E 1201 1150 0.20      
8 E 115 110 46.56      
8 E 114 109 46.57      

Unscaled Zero Point Vibrational Energy (zpe) 8806.8 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 8428.1 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/aug-cc-pVTZ
ABC
5.38575 0.14778 0.14778

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

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 -0.291
C3 0.000 0.000 -1.665
H4 0.000 1.017 -2.095
H5 0.881 -0.509 -2.095
H6 -0.881 -0.509 -2.095

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.98293.35633.92103.92103.9210
O21.98291.37342.07102.07102.0710
C33.35631.37341.10481.10481.1048
H43.92102.07101.10481.76231.7623
H53.92102.07101.10481.76231.7623
H63.92102.07101.10481.76231.7623

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 112.928
O2 C3 H5 112.928 O2 C3 H6 112.928
H4 C3 H5 105.804 H4 C3 H6 105.804
H5 C3 H6 105.804
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability