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

using model chemistry: SVWN/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 SVWN/6-31G(2df,p)
 hartrees
Energy at 0K-276.212852
Energy at 298.15K-276.216588
HF Energy-276.212852
Nuclear repulsion energy73.884969
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 SVWN/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 2787 2746 309.07      
2 A1 1433 1412 81.49      
3 A1 1245 1226 280.48      
4 A1 503 495 27.60      
5 E 2806 2765 103.62      
5 E 2806 2765 103.59      
6 E 1418 1397 1.90      
6 E 1418 1397 1.90      
7 E 1148 1131 5.61      
7 E 1148 1131 5.62      
8 E 114 112 29.20      
8 E 114 112 29.20      

Unscaled Zero Point Vibrational Energy (zpe) 8469.2 cm-1
Scaled (by 0.9852) Zero Point Vibrational Energy (zpe) 8343.9 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 SVWN/6-31G(2df,p)
ABC
5.30168 0.15590 0.15590

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.643
O2 0.000 0.000 -0.266
C3 0.000 0.000 -1.621
H4 0.000 1.026 -2.073
H5 0.888 -0.513 -2.073
H6 -0.888 -0.513 -2.073

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.90823.26333.85463.85463.8546
O21.90821.35512.07822.07822.0782
C33.26331.35511.12091.12091.1209
H43.85462.07821.12091.77621.7762
H53.85462.07821.12091.77621.7762
H63.85462.07821.12091.77621.7762

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 113.806
O2 C3 H5 113.806 O2 C3 H6 113.806
H4 C3 H5 104.810 H4 C3 H6 104.810
H5 C3 H6 104.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.447      
2 O -0.328      
3 C -0.364      
4 H 0.082      
5 H 0.082      
6 H 0.082      


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 7.018 7.018
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.362 0.000 0.000
y 0.000 -19.362 0.000
z 0.000 0.000 -6.675
Traceless
 xyz
x -6.343 0.000 0.000
y 0.000 -6.343 0.000
z 0.000 0.000 12.686
Polar
3z2-r225.373
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 4.630 0.000 0.000
y 0.000 4.630 -0.001
z 0.000 -0.001 6.052


<r2> (average value of r2) Å2
<r2> 71.503
(<r2>)1/2 8.456