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

using model chemistry: M06-2X/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 M06-2X/6-311G**
 hartrees
Energy at 0K-277.367731
Energy at 298.15K-277.371444
HF Energy-277.367731
Nuclear repulsion energy73.420415
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 M06-2X/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 2889 2889 272.76      
2 A1 1502 1502 76.41      
3 A1 1237 1237 276.43      
4 A1 495 495 36.21      
5 E 2897 2897 180.93      
5 E 2897 2897 181.53      
6 E 1496 1496 1.17      
6 E 1496 1496 1.18      
7 E 1187 1187 0.07      
7 E 1187 1187 0.07      
8 E 103 103 39.20      
8 E 102 102 39.02      

Unscaled Zero Point Vibrational Energy (zpe) 8744.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8744.3 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 M06-2X/6-311G**
ABC
5.37924 0.15306 0.15306

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.659
O2 0.000 0.000 -0.272
C3 0.000 0.000 -1.639
H4 0.000 1.018 -2.079
H5 0.882 -0.509 -2.079
H6 -0.882 -0.509 -2.079

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.93043.29723.87333.87333.8733
O21.93041.36682.07382.07382.0738
C33.29721.36681.10911.10911.1091
H43.87332.07381.10911.76341.7634
H53.87332.07381.10911.76341.7634
H63.87332.07381.10911.76341.7634

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 113.369
O2 C3 H5 113.369 O2 C3 H6 113.369
H4 C3 H5 105.307 H4 C3 H6 105.307
H5 C3 H6 105.307
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.700      
2 O -0.741      
3 C -0.113      
4 H 0.051      
5 H 0.051      
6 H 0.051      


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 7.333 7.333
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.034 0.000 0.000
y 0.000 -19.034 0.000
z 0.000 0.000 -6.405
Traceless
 xyz
x -6.315 0.000 0.000
y 0.000 -6.315 0.000
z 0.000 0.000 12.629
Polar
3z2-r225.258
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 3.410 0.000 0.000
y 0.000 3.399 0.001
z 0.000 0.001 5.384


<r2> (average value of r2) Å2
<r2> 72.292
(<r2>)1/2 8.502