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

using model chemistry: HF/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HF/STO-3G
 hartrees
Energy at 0K-272.796459
Energy at 298.15K 
HF Energy-272.796459
Nuclear repulsion energy75.783325
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 HF/STO-3G
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 3332 2720 143.92      
2 A1 1878 1534 66.22      
3 A1 1376 1123 131.45      
4 A1 674 550 72.54      
5 E 3449 2816 116.76      
5 E 3449 2816 116.76      
6 E 1905 1556 4.11      
6 E 1905 1556 4.11      
7 E 1352 1104 9.03      
7 E 1352 1104 9.03      
8 E 215i 176i 33.91      
8 E 215i 176i 33.91      

Unscaled Zero Point Vibrational Energy (zpe) 10120.7 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 8263.5 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 HF/STO-3G
ABC
5.47027 0.16670 0.16670

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.577
O2 0.000 0.000 -0.213
C3 0.000 0.000 -1.584
H4 0.000 1.010 -2.047
H5 0.874 -0.505 -2.047
H6 -0.874 -0.505 -2.047

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.78973.16083.76233.76233.7623
O21.78971.37122.09402.09402.0940
C33.16081.37121.11091.11091.1109
H43.76232.09401.11091.74861.7486
H53.76232.09401.11091.74861.7486
H63.76232.09401.11091.74861.7486

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 114.657
O2 C3 H5 114.657 O2 C3 H6 114.657
H4 C3 H5 103.824 H4 C3 H6 103.824
H5 C3 H6 103.824
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.739      
2 O -0.617      
3 C -0.045      
4 H -0.026      
5 H -0.026      
6 H -0.026      


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 7.733 7.733
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.080 0.000 0.000
y 0.000 -16.080 0.000
z 0.000 0.000 -7.029
Traceless
 xyz
x -4.526 0.000 0.000
y 0.000 -4.526 0.000
z 0.000 0.000 9.051
Polar
3z2-r218.103
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 0.960 0.000 0.000
y 0.000 0.960 0.000
z 0.000 0.000 2.422


<r2> (average value of r2) Å2
<r2> 66.560
(<r2>)1/2 8.158