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

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-277.432658
Energy at 298.15K-277.436369
HF Energy-277.432658
Nuclear repulsion energy73.139627
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 TPSSh/6-31G(2df,p)
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 2850 2751 301.02      
2 A1 1501 1449 93.34      
3 A1 1195 1153 291.61      
4 A1 481 465 30.02      
5 E 2857 2757 143.13      
5 E 2857 2757 143.13      
6 E 1504 1451 3.80      
6 E 1504 1451 3.81      
7 E 1189 1147 2.69      
7 E 1189 1147 2.69      
8 E 107 104 32.25      
8 E 107 104 32.25      

Unscaled Zero Point Vibrational Energy (zpe) 8671.2 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 8367.7 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 TPSSh/6-31G(2df,p)
ABC
5.33877 0.15183 0.15183

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.661
O2 0.000 0.000 -0.271
C3 0.000 0.000 -1.642
H4 0.000 1.021 -2.083
H5 0.884 -0.510 -2.083
H6 -0.884 -0.510 -2.083

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.93133.30213.88033.88033.8803
O21.93131.37082.08002.08002.0800
C33.30211.37081.11211.11211.1121
H43.88032.08001.11211.76791.7679
H53.88032.08001.11211.76791.7679
H63.88032.08001.11211.76791.7679

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 113.392
O2 C3 H5 113.392 O2 C3 H6 113.392
H4 C3 H5 105.282 H4 C3 H6 105.282
H5 C3 H6 105.282
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability