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

using model chemistry: SVWN/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at SVWN/6-311G*
 hartrees
Energy at 0K-276.238427
Energy at 298.15K-276.242061
HF Energy-276.238427
Nuclear repulsion energy73.796939
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 SVWN/6-311G*
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 2751 2724 470.60      
2 A1 1452 1438 136.16      
3 A1 1244 1232 335.72      
4 A1 494 489 24.12      
5 E 2754 2727 181.68      
5 E 2754 2727 181.66      
6 E 1433 1419 2.64      
6 E 1433 1419 2.64      
7 E 1145 1134 10.77      
7 E 1145 1134 10.76      
8 E 87 86 21.79      
8 E 87 86 21.79      

Unscaled Zero Point Vibrational Energy (zpe) 8388.9 cm-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 8308.4 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 SVWN/6-311G*
ABC
5.29723 0.15533 0.15533

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.647
O2 0.000 0.000 -0.270
C3 0.000 0.000 -1.621
H4 0.000 1.026 -2.077
H5 0.888 -0.513 -2.077
H6 -0.888 -0.513 -2.077

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.91623.26763.86223.86223.8622
O21.91621.35142.07812.07812.0781
C33.26761.35141.12261.12261.1226
H43.86222.07811.12261.77701.7770
H53.86222.07811.12261.77701.7770
H63.86222.07811.12261.77701.7770

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 113.954
O2 C3 H5 113.954 O2 C3 H6 113.954
H4 C3 H5 104.640 H4 C3 H6 104.640
H5 C3 H6 104.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.619      
2 O -0.603      
3 C -0.480      
4 H 0.154      
5 H 0.154      
6 H 0.154      


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 6.915 6.915
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.719 0.000 0.000
y 0.000 -19.719 0.000
z 0.000 0.000 -7.546
Traceless
 xyz
x -6.086 0.000 0.000
y 0.000 -6.086 0.000
z 0.000 0.000 12.172
Polar
3z2-r224.345
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 4.726 0.000 0.000
y 0.000 4.726 -0.000
z 0.000 -0.000 7.593


<r2> (average value of r2) Å2
<r2> 72.051
(<r2>)1/2 8.488