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

using model chemistry: B3LYP/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 B3LYP/6-311G*
 hartrees
Energy at 0K-277.461605
Energy at 298.15K-277.465260
HF Energy-277.461605
Nuclear repulsion energy73.173028
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 B3LYP/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 2832 2737 408.29      
2 A1 1514 1463 128.15      
3 A1 1197 1156 325.67      
4 A1 480 464 27.34      
5 E 2825 2729 214.05      
5 E 2825 2729 214.04      
6 E 1505 1454 3.37      
6 E 1505 1454 3.37      
7 E 1188 1148 3.93      
7 E 1188 1148 3.93      
8 E 92 89 27.01      
8 E 92 89 27.02      

Unscaled Zero Point Vibrational Energy (zpe) 8620.5 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 8330.0 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 B3LYP/6-311G*
ABC
5.35570 0.15188 0.15188

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.666
O2 0.000 0.000 -0.275
C3 0.000 0.000 -1.644
H4 0.000 1.020 -2.086
H5 0.884 -0.510 -2.086
H6 -0.884 -0.510 -2.086

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.94063.30923.88813.88813.8881
O21.94061.36872.07882.07882.0788
C33.30921.36871.11221.11221.1122
H43.88812.07881.11221.76721.7672
H53.88812.07881.11221.76721.7672
H63.88812.07881.11221.76721.7672

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 113.448
O2 C3 H5 113.448 O2 C3 H6 113.448
H4 C3 H5 105.218 H4 C3 H6 105.218
H5 C3 H6 105.218
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.645      
2 O -0.661      
3 C -0.345      
4 H 0.120      
5 H 0.120      
6 H 0.120      


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 7.078 7.078
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.487 0.000 0.000
y 0.000 -19.487 0.000
z 0.000 0.000 -6.994
Traceless
 xyz
x -6.246 0.000 0.000
y 0.000 -6.246 0.000
z 0.000 0.000 12.493
Polar
3z2-r224.986
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 4.251 0.000 0.000
y 0.000 4.250 0.000
z 0.000 0.000 6.813


<r2> (average value of r2) Å2
<r2> 73.080
(<r2>)1/2 8.549