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

using model chemistry: HF/aug-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 HF/aug-cc-pVTZ
 hartrees
Energy at 0K-276.371305
Energy at 298.15K-276.375100
HF Energy-276.371305
Nuclear repulsion energy73.371872
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/aug-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 3002 2733 238.13      
2 A1 1605 1461 34.64      
3 A1 1290 1174 282.41      
4 A1 467 425 48.01      
5 E 2990 2722 211.36      
5 E 2990 2722 211.36      
6 E 1611 1467 0.22      
6 E 1611 1467 0.22      
7 E 1287 1171 2.35      
7 E 1287 1171 2.35      
8 E 124 113 49.45      
8 E 124 113 49.45      

Unscaled Zero Point Vibrational Energy (zpe) 9193.8 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 8370.1 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/aug-cc-pVTZ
ABC
5.45325 0.15168 0.15168

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-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 -0.287
C3 0.000 0.000 -1.642
H4 0.000 1.011 -2.072
H5 0.876 -0.506 -2.072
H6 -0.876 -0.506 -2.072

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.95703.31133.87563.87563.8756
O21.95701.35432.05102.05102.0510
C33.31131.35431.09881.09881.0988
H43.87562.05101.09881.75141.7514
H53.87562.05101.09881.75141.7514
H63.87562.05101.09881.75141.7514

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 113.040
O2 C3 H5 113.040 O2 C3 H6 113.040
H4 C3 H5 105.679 H4 C3 H6 105.679
H5 C3 H6 105.679
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.964      
2 O -1.129      
3 C -0.700      
4 H 0.289      
5 H 0.289      
6 H 0.289      


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 8.052 8.052
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.756 0.000 0.000
y 0.000 -18.756 0.000
z 0.000 0.000 -6.226
Traceless
 xyz
x -6.265 0.000 0.000
y 0.000 -6.265 0.000
z 0.000 0.000 12.531
Polar
3z2-r225.062
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 3.784 0.000 0.000
y 0.000 3.784 0.000
z 0.000 0.000 4.546


<r2> (average value of r2) Å2
<r2> 72.544
(<r2>)1/2 8.517