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

using model chemistry: PBE1PBE/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 PBE1PBE/6-311G*
 hartrees
Energy at 0K-277.207676
Energy at 298.15K-277.211362
HF Energy-277.207676
Nuclear repulsion energy73.396829
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 PBE1PBE/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 2733 390.35      
2 A1 1514 1452 117.70      
3 A1 1240 1189 319.56      
4 A1 483 463 32.42      
5 E 2855 2736 217.30      
5 E 2855 2736 217.27      
6 E 1504 1442 2.54      
6 E 1504 1442 2.54      
7 E 1194 1145 1.99      
7 E 1194 1145 2.00      
8 E 99 95 30.76      
8 E 99 95 30.75      

Unscaled Zero Point Vibrational Energy (zpe) 8696.8 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8335.8 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 PBE1PBE/6-311G*
ABC
5.36339 0.15280 0.15280

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.661
O2 0.000 0.000 -0.277
C3 0.000 0.000 -1.636
H4 0.000 1.020 -2.082
H5 0.883 -0.510 -2.082
H6 -0.883 -0.510 -2.082

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.93823.29723.87923.87923.8792
O21.93821.35912.07282.07282.0728
C33.29721.35911.11271.11271.1127
H43.87922.07281.11271.76601.7660
H53.87922.07281.11271.76601.7660
H63.87922.07281.11271.76601.7660

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 113.607
O2 C3 H5 113.607 O2 C3 H6 113.607
H4 C3 H5 105.037 H4 C3 H6 105.037
H5 C3 H6 105.037
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.674      
2 O -0.686      
3 C -0.385      
4 H 0.132      
5 H 0.132      
6 H 0.132      


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 7.264 7.264
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.253 0.000 0.000
y 0.000 -19.253 0.000
z 0.000 0.000 -6.804
Traceless
 xyz
x -6.225 0.000 0.000
y 0.000 -6.225 0.000
z 0.000 0.000 12.449
Polar
3z2-r224.899
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 3.920 0.000 0.000
y 0.000 3.920 0.000
z 0.000 0.000 6.329


<r2> (average value of r2) Å2
<r2> 72.580
(<r2>)1/2 8.519