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

using model chemistry: B1B95/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-277.399129
Energy at 298.15K-277.402894
HF Energy-277.399129
Nuclear repulsion energy73.320714
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 B1B95/6-311G**
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 2852 2738 383.86      
2 A1 1498 1438 103.96      
3 A1 1235 1186 312.62      
4 A1 494 474 32.37      
5 E 2858 2744 212.35      
5 E 2858 2744 211.71      
6 E 1484 1425 3.14      
6 E 1484 1424 3.19      
7 E 1184 1137 1.34      
7 E 1184 1137 1.40      
8 E 119 114 31.00      
8 E 118 114 31.12      

Unscaled Zero Point Vibrational Energy (zpe) 8683.3 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 8336.9 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 B1B95/6-311G**
ABC
5.39462 0.15225 0.15225

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.665
O2 0.000 0.000 -0.279
C3 0.000 0.000 -1.639
H4 0.000 1.017 -2.084
H5 0.880 -0.508 -2.084
H6 -0.880 -0.508 -2.084

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.94333.30333.88443.88443.8844
O21.94331.36002.07222.07222.0722
C33.30331.36001.11001.11001.1100
H43.88442.07221.11001.76091.7609
H53.88442.07221.11001.76091.7609
H63.88442.07221.11001.76091.7609

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 113.672
O2 C3 H5 113.672 O2 C3 H6 113.672
H4 C3 H5 104.963 H4 C3 H6 104.963
H5 C3 H6 104.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.674      
2 O -0.698      
3 C -0.081      
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 7.334 7.334
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.181 0.000 0.000
y 0.000 -19.181 -0.000
z 0.000 -0.000 -6.719
Traceless
 xyz
x -6.231 0.000 0.000
y 0.000 -6.231 -0.000
z 0.000 -0.000 12.462
Polar
3z2-r224.924
x2-y2-0.000
xy0.000
xz0.000
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.902 0.000 0.000
y 0.000 3.903 0.038
z 0.000 0.038 6.243


<r2> (average value of r2) Å2
<r2> 72.732
(<r2>)1/2 8.528