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

using model chemistry: HF/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 HF/6-31G*
 hartrees
Energy at 0K-276.303177
Energy at 298.15K-276.306956
HF Energy-276.303177
Nuclear repulsion energy73.711597
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*
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 3040 2732 247.53      
2 A1 1658 1490 106.04      
3 A1 1319 1185 282.22      
4 A1 498 447 47.14      
5 E 3030 2723 257.51      
5 E 3030 2723 257.51      
6 E 1655 1487 5.83      
6 E 1655 1487 5.83      
7 E 1307 1174 1.57      
7 E 1307 1174 1.57      
8 E 114 103 44.29      
8 E 114 103 44.29      

Unscaled Zero Point Vibrational Energy (zpe) 9363.7 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 8413.3 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 HF/6-31G*
ABC
5.45496 0.15374 0.15374

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.657
O2 0.000 0.000 -0.279
C3 0.000 0.000 -1.632
H4 0.000 1.011 -2.068
H5 0.876 -0.505 -2.068
H6 -0.876 -0.505 -2.068

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.93523.28883.85943.85943.8594
O21.93521.35352.05522.05522.0552
C33.28881.35351.10091.10091.1009
H43.85942.05521.10091.75111.7511
H53.85942.05521.10091.75111.7511
H63.85942.05521.10091.75111.7511

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 113.320
O2 C3 H5 113.320 O2 C3 H6 113.320
H4 C3 H5 105.363 H4 C3 H6 105.363
H5 C3 H6 105.363
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.723      
2 O -0.862      
3 C -0.059      
4 H 0.066      
5 H 0.066      
6 H 0.066      


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 7.560 7.560
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.599 0.000 0.000
y 0.000 -18.599 0.000
z 0.000 0.000 -5.646
Traceless
 xyz
x -6.476 0.000 0.000
y 0.000 -6.476 0.000
z 0.000 0.000 12.953
Polar
3z2-r225.906
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 2.900 0.000 0.000
y 0.000 2.900 0.000
z 0.000 0.000 4.168


<r2> (average value of r2) Å2
<r2> 71.609
(<r2>)1/2 8.462