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

using model chemistry: mPW1PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-277.408545
Energy at 298.15K-277.412231
HF Energy-277.408545
Nuclear repulsion energy73.328269
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 mPW1PW91/6-311G**
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 2853 2729 371.93      
2 A1 1500 1435 105.74      
3 A1 1230 1177 316.62      
4 A1 480 459 33.55      
5 E 2855 2731 208.05      
5 E 2855 2731 208.05      
6 E 1484 1420 2.90      
6 E 1484 1420 2.90      
7 E 1186 1134 1.48      
7 E 1186 1134 1.48      
8 E 99 95 31.69      
8 E 99 95 31.69      

Unscaled Zero Point Vibrational Energy (zpe) 8655.1 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8280.3 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 mPW1PW91/6-311G**
ABC
5.37872 0.15244 0.15244

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.663
O2 0.000 0.000 -0.277
C3 0.000 0.000 -1.638
H4 0.000 1.018 -2.084
H5 0.882 -0.509 -2.084
H6 -0.882 -0.509 -2.084

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.94003.30143.88343.88343.8834
O21.94001.36142.07462.07462.0746
C33.30141.36141.11161.11161.1116
H43.88342.07461.11161.76351.7635
H53.88342.07461.11161.76351.7635
H63.88342.07461.11161.76351.7635

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 113.665
O2 C3 H5 113.665 O2 C3 H6 113.665
H4 C3 H5 104.971 H4 C3 H6 104.971
H5 C3 H6 104.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.683      
2 O -0.715      
3 C -0.072      
4 H 0.035      
5 H 0.035      
6 H 0.035      


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 7.321 7.321
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.151 0.000 0.000
y 0.000 -19.151 0.000
z 0.000 0.000 -6.704
Traceless
 xyz
x -6.223 0.000 0.000
y 0.000 -6.223 0.000
z 0.000 0.000 12.446
Polar
3z2-r224.893
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 3.878 0.000 0.000
y 0.000 3.878 0.001
z 0.000 0.001 6.236


<r2> (average value of r2) Å2
<r2> 72.657
(<r2>)1/2 8.524