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

using model chemistry: wB97X-D/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 wB97X-D/cc-pVTZ
 hartrees
Energy at 0K-277.428622
Energy at 298.15K-277.432367
HF Energy-277.428622
Nuclear repulsion energy72.875186
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 wB97X-D/cc-pVTZ
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 2871 2745 282.30      
2 A1 1500 1434 55.74      
3 A1 1219 1165 283.24      
4 A1 456 436 39.86      
5 E 2881 2754 166.49      
5 E 2881 2754 166.11      
6 E 1502 1436 1.02      
6 E 1502 1436 1.03      
7 E 1198 1146 0.19      
7 E 1198 1146 0.19      
8 E 120 115 41.30      
8 E 120 115 41.37      

Unscaled Zero Point Vibrational Energy (zpe) 8724.4 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 8340.6 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 wB97X-D/cc-pVTZ
ABC
5.38609 0.14976 0.14976

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.668
O2 0.000 0.000 -0.280
C3 0.000 0.000 -1.644
H4 0.000 1.017 -2.083
H5 0.880 -0.508 -2.083
H6 -0.880 -0.508 -2.083

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.94773.31233.88673.88673.8867
O21.94771.36462.07052.07052.0705
C33.31231.36461.10741.10741.1074
H43.88672.07051.10741.76091.7609
H53.88672.07051.10741.76091.7609
H63.88672.07051.10741.76091.7609

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 113.360
O2 C3 H5 113.360 O2 C3 H6 113.360
H4 C3 H5 105.317 H4 C3 H6 105.317
H5 C3 H6 105.317
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.585      
2 O -0.592      
3 C -0.053      
4 H 0.020      
5 H 0.020      
6 H 0.020      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 7.835 7.835
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.226 0.000 0.000
y 0.000 -19.226 0.000
z 0.000 0.000 -5.915
Traceless
 xyz
x -6.655 0.000 0.000
y 0.000 -6.655 0.000
z 0.000 0.000 13.311
Polar
3z2-r226.622
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.327 0.000 0.000
y 0.000 4.326 -0.001
z 0.000 -0.001 5.311


<r2> (average value of r2) Å2
<r2> 73.517
(<r2>)1/2 8.574