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

using model chemistry: HSEh1PBE/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HSEh1PBE/6-31G**
 hartrees
Energy at 0K-277.197368
Energy at 298.15K-277.201008
HF Energy-277.197368
Nuclear repulsion energy73.484311
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 HSEh1PBE/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2863 2732 379.45      
2 A1 1518 1449 146.86      
3 A1 1253 1195 309.52      
4 A1 488 466 32.30      
5 E 2875 2744 172.86      
5 E 2875 2744 172.83      
6 E 1501 1433 5.03      
6 E 1501 1433 5.03      
7 E 1196 1141 3.64      
7 E 1196 1141 3.64      
8 E 85 81 27.22      
8 E 85 81 27.21      

Unscaled Zero Point Vibrational Energy (zpe) 8718.2 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 8319.7 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 HSEh1PBE/6-31G**
ABC
5.37619 0.15340 0.15340

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.657
O2 0.000 0.000 -0.272
C3 0.000 0.000 -1.633
H4 0.000 1.018 -2.083
H5 0.882 -0.509 -2.083
H6 -0.882 -0.509 -2.083

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.92973.29063.87673.87673.8767
O21.92971.36082.07752.07752.0775
C33.29061.36081.11341.11341.1134
H43.87672.07751.11341.76391.7639
H53.87672.07751.11341.76391.7639
H63.87672.07751.11341.76391.7639

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 113.838
O2 C3 H5 113.838 O2 C3 H6 113.838
H4 C3 H5 104.773 H4 C3 H6 104.773
H5 C3 H6 104.773
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.629      
2 O -0.710      
3 C -0.054      
4 H 0.045      
5 H 0.045      
6 H 0.045      


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 7.147 7.147
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.079 0.000 0.000
y 0.000 -19.079 0.000
z 0.000 0.000 -6.466
Traceless
 xyz
x -6.306 0.000 0.000
y 0.000 -6.306 0.000
z 0.000 0.000 12.612
Polar
3z2-r225.225
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 3.976 0.000 0.000
y 0.000 3.976 0.000
z 0.000 0.000 6.373


<r2> (average value of r2) Å2
<r2> 72.233
(<r2>)1/2 8.499