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

using model chemistry: HF/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 HF/6-31+G**
 hartrees
Energy at 0K-276.317587
Energy at 298.15K-276.321396
HF Energy-276.317587
Nuclear repulsion energy73.261578
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/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 3029 2739 248.49      
2 A1 1615 1460 49.33      
3 A1 1299 1175 281.59      
4 A1 472 427 45.81      
5 E 3027 2737 236.28      
5 E 3027 2737 236.28      
6 E 1622 1466 1.36      
6 E 1622 1466 1.36      
7 E 1288 1165 3.09      
7 E 1288 1165 3.09      
8 E 129 117 58.51      
8 E 129 117 58.51      

Unscaled Zero Point Vibrational Energy (zpe) 9273.0 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 8384.7 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/6-31+G**
ABC
5.42823 0.15130 0.15130

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.671
O2 0.000 0.000 -0.287
C3 0.000 0.000 -1.645
H4 0.000 1.013 -2.072
H5 0.878 -0.507 -2.072
H6 -0.878 -0.507 -2.072

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.95783.31673.87843.87843.8784
O21.95781.35892.05342.05342.0534
C33.31671.35891.09981.09981.0998
H43.87842.05341.09981.75541.7554
H53.87842.05341.09981.75541.7554
H63.87842.05341.09981.75541.7554

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 112.846
O2 C3 H5 112.846 O2 C3 H6 112.846
H4 C3 H5 105.895 H4 C3 H6 105.895
H5 C3 H6 105.895
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.855      
2 O -0.933      
3 C -0.063      
4 H 0.047      
5 H 0.047      
6 H 0.047      


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 7.888 7.888
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.892 0.000 0.000
y 0.000 -18.892 0.000
z 0.000 0.000 -5.627
Traceless
 xyz
x -6.633 0.000 0.000
y 0.000 -6.633 0.000
z 0.000 0.000 13.265
Polar
3z2-r226.530
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 3.095 0.000 0.000
y 0.000 3.095 0.000
z 0.000 0.000 4.073


<r2> (average value of r2) Å2
<r2> 72.629
(<r2>)1/2 8.522