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

using model chemistry: mPW1PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at mPW1PW91/6-31G*
 hartrees
Energy at 0K-277.366261
Energy at 298.15K-277.369893
HF Energy-277.366261
Nuclear repulsion energy73.471696
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 mPW1PW91/6-31G*
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 2877 2728 375.72      
2 A1 1541 1461 149.97      
3 A1 1253 1189 310.88      
4 A1 485 460 33.36      
5 E 2884 2735 180.02      
5 E 2884 2735 180.01      
6 E 1529 1450 4.88      
6 E 1529 1450 4.88      
7 E 1207 1145 3.33      
7 E 1207 1145 3.33      
8 E 84 79 28.93      
8 E 84 79 28.93      

Unscaled Zero Point Vibrational Energy (zpe) 8782.1 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 8328.0 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 mPW1PW91/6-31G*
ABC
5.36779 0.15330 0.15330

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

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 -0.274
C3 0.000 0.000 -1.634
H4 0.000 1.019 -2.081
H5 0.883 -0.510 -2.081
H6 -0.883 -0.510 -2.081

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.93153.29223.87523.87523.8752
O21.93151.36072.07492.07492.0749
C33.29221.36071.11271.11271.1127
H43.87522.07491.11271.76531.7653
H53.87522.07491.11271.76531.7653
H63.87522.07491.11271.76531.7653

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 113.662
O2 C3 H5 113.662 O2 C3 H6 113.662
H4 C3 H5 104.974 H4 C3 H6 104.974
H5 C3 H6 104.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.635      
2 O -0.707      
3 C -0.191      
4 H 0.088      
5 H 0.088      
6 H 0.088      


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 7.166 7.166
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.028 0.000 0.000
y 0.000 -19.028 0.000
z 0.000 0.000 -6.336
Traceless
 xyz
x -6.346 0.000 0.000
y 0.000 -6.346 0.000
z 0.000 0.000 12.691
Polar
3z2-r225.383
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 3.886 0.000 0.000
y 0.000 3.886 0.000
z 0.000 0.000 6.189


<r2> (average value of r2) Å2
<r2> 72.209
(<r2>)1/2 8.498