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

using model chemistry: B1B95/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-275.738734
Energy at 298.15K-275.742597
HF Energy-275.738734
Nuclear repulsion energy73.755355
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 B1B95/3-21G*
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 2896 2765 337.57      
2 A1 1554 1484 153.24      
3 A1 1174 1121 276.04      
4 A1 552 527 12.99      
5 E 2901 2770 150.50      
5 E 2901 2770 150.50      
6 E 1577 1506 2.77      
6 E 1577 1506 2.77      
7 E 1189 1135 8.98      
7 E 1189 1135 8.97      
8 E 137 131 30.49      
8 E 137 131 30.49      

Unscaled Zero Point Vibrational Energy (zpe) 8891.3 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 8490.3 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 B1B95/3-21G*
ABC
5.40271 0.15604 0.15604

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.634
O2 0.000 0.000 -0.238
C3 0.000 0.000 -1.638
H4 0.000 1.016 -2.081
H5 0.880 -0.508 -2.081
H6 -0.880 -0.508 -2.081

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.87243.27253.85123.85123.8512
O21.87241.40012.10392.10392.1039
C33.27251.40011.10801.10801.1080
H43.85122.10391.10801.75951.7595
H53.85122.10391.10801.75951.7595
H63.85122.10391.10801.75951.7595

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 113.527
O2 C3 H5 113.527 O2 C3 H6 113.527
H4 C3 H5 105.129 H4 C3 H6 105.129
H5 C3 H6 105.129
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.476      
2 O -0.596      
3 C -0.294      
4 H 0.138      
5 H 0.138      
6 H 0.138      


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 6.148 6.148
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.346 0.000 0.000
y 0.000 -19.346 0.000
z 0.000 0.000 -6.313
Traceless
 xyz
x -6.517 0.000 0.000
y 0.000 -6.517 0.000
z 0.000 0.000 13.033
Polar
3z2-r226.066
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 3.933 0.000 0.000
y 0.000 3.933 -0.000
z 0.000 -0.000 6.617


<r2> (average value of r2) Å2
<r2> 71.387
(<r2>)1/2 8.449