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

using model chemistry: M06-2X/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 M06-2X/6-31+G**
 hartrees
Energy at 0K-277.337903
Energy at 298.15K-277.341600
HF Energy-277.337903
Nuclear repulsion energy73.095679
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 M06-2X/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 2914 2775 264.35      
2 A1 1491 1419 48.52      
3 A1 1241 1181 278.31      
4 A1 481 458 39.17      
5 E 2932 2792 174.11      
5 E 2932 2792 174.43      
6 E 1502 1430 0.53      
6 E 1502 1430 0.55      
7 E 1185 1128 0.07      
7 E 1185 1128 0.07      
8 E 103 98 50.83      
8 E 103 98 50.70      

Unscaled Zero Point Vibrational Energy (zpe) 8784.8 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 8364.9 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 M06-2X/6-31+G**
ABC
5.34116 0.15138 0.15138

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

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 -0.278
C3 0.000 0.000 -1.648
H4 0.000 1.022 -2.080
H5 0.885 -0.511 -2.080
H6 -0.885 -0.511 -2.080

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.94603.31693.88553.88553.8855
O21.94601.37092.07222.07222.0722
C33.31691.37091.10921.10921.1092
H43.88552.07221.10921.76971.7697
H53.88552.07221.10921.76971.7697
H63.88552.07221.10921.76971.7697

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 112.913
O2 C3 H5 112.913 O2 C3 H6 112.913
H4 C3 H5 105.821 H4 C3 H6 105.821
H5 C3 H6 105.821
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.884      
2 O -0.898      
3 C -0.229      
4 H 0.081      
5 H 0.081      
6 H 0.081      


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 7.674 7.674
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.288 0.000 0.000
y 0.000 -19.288 0.000
z 0.000 0.000 -6.061
Traceless
 xyz
x -6.614 0.000 0.000
y 0.000 -6.614 0.000
z 0.000 0.000 13.227
Polar
3z2-r226.455
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 3.569 0.000 0.000
y 0.000 3.556 0.002
z 0.000 0.002 5.097


<r2> (average value of r2) Å2
<r2> 72.949
(<r2>)1/2 8.541