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

using model chemistry: M06-2X/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 M06-2X/cc-pVTZ
 hartrees
Energy at 0K-277.398797
Energy at 298.15K-277.402508
HF Energy-277.398797
Nuclear repulsion energy73.134544
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/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 2911 2780 228.28      
2 A1 1493 1426 45.78      
3 A1 1228 1173 260.37      
4 A1 476 455 40.19      
5 E 2922 2791 143.30      
5 E 2922 2791 144.72      
6 E 1501 1434 0.58      
6 E 1501 1433 0.56      
7 E 1190 1136 0.00      
7 E 1190 1136 0.01      
8 E 107 102 43.17      
8 E 106 101 43.01      

Unscaled Zero Point Vibrational Energy (zpe) 8771.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8378.0 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/cc-pVTZ
ABC
5.39464 0.15128 0.15128

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.670
O2 0.000 0.000 -0.279
C3 0.000 0.000 -1.648
H4 0.000 1.017 -2.082
H5 0.880 -0.508 -2.082
H6 -0.880 -0.508 -2.082

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.94893.31733.88653.88653.8865
O21.94891.36842.06932.06932.0693
C33.31731.36841.10541.10541.1054
H43.88652.06931.10541.76091.7609
H53.88652.06931.10541.76091.7609
H63.88652.06931.10541.76091.7609

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 113.114
O2 C3 H5 113.114 O2 C3 H6 113.114
H4 C3 H5 105.595 H4 C3 H6 105.595
H5 C3 H6 105.595
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.634      
2 O -0.639      
3 C -0.088      
4 H 0.031      
5 H 0.031      
6 H 0.031      


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 7.735 7.735
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.168 0.000 0.000
y 0.000 -19.168 0.000
z 0.000 0.000 -6.088
Traceless
 xyz
x -6.540 0.000 0.000
y 0.000 -6.540 0.000
z 0.000 0.000 13.080
Polar
3z2-r226.160
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 3.969 0.000 0.000
y 0.000 3.958 0.002
z 0.000 0.002 5.056


<r2> (average value of r2) Å2
<r2> 72.925
(<r2>)1/2 8.540