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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-276.321936
Energy at 298.15K-276.325787
HF Energy-276.321936
Nuclear repulsion energy73.690282
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/6-31G(2df,p)
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 3013 2728 214.53      
2 A1 1624 1470 62.24      
3 A1 1305 1182 269.64      
4 A1 494 447 42.99      
5 E 3013 2728 202.22      
5 E 3013 2728 202.22      
6 E 1623 1470 2.29      
6 E 1623 1470 2.29      
7 E 1300 1177 1.58      
7 E 1300 1177 1.58      
8 E 135 122 47.08      
8 E 135 122 47.08      

Unscaled Zero Point Vibrational Energy (zpe) 9287.5 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 8409.8 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/6-31G(2df,p)
ABC
5.44651 0.15356 0.15356

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.658
O2 0.000 0.000 -0.280
C3 0.000 0.000 -1.633
H4 0.000 1.012 -2.066
H5 0.876 -0.506 -2.066
H6 -0.876 -0.506 -2.066

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.93843.29093.85923.85923.8592
O21.93841.35252.05252.05252.0525
C33.29091.35251.10071.10071.1007
H43.85922.05251.10071.75251.7525
H53.85922.05251.10071.75251.7525
H63.85922.05251.10071.75251.7525

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 113.183
O2 C3 H5 113.183 O2 C3 H6 113.183
H4 C3 H5 105.518 H4 C3 H6 105.518
H5 C3 H6 105.518
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.641      
2 O -0.649      
3 C -0.143      
4 H 0.050      
5 H 0.050      
6 H 0.050      


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 7.603 7.603
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.606 0.000 0.000
y 0.000 -18.606 0.000
z 0.000 0.000 -5.723
Traceless
 xyz
x -6.442 0.000 0.000
y 0.000 -6.442 0.000
z 0.000 0.000 12.883
Polar
3z2-r225.766
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 3.287 0.000 0.000
y 0.000 3.287 0.000
z 0.000 0.000 4.001


<r2> (average value of r2) Å2
<r2> 71.682
(<r2>)1/2 8.467