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

using model chemistry: PBEPBE/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 PBEPBE/6-31G**
 hartrees
Energy at 0K-277.153456
Energy at 298.15K 
HF Energy-277.153456
Nuclear repulsion energy72.882140
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 PBEPBE/6-31G**
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 2772 2734 501.38      
2 A1 1469 1449 203.06      
3 A1 1195 1178 329.02      
4 A1 470 464 19.59      
5 E 2780 2742 130.32      
5 E 2780 2742 130.29      
6 E 1448 1429 9.82      
6 E 1448 1429 9.82      
7 E 1145 1129 28.51      
7 E 1145 1129 28.51      
8 E 18i 18i 10.85      
8 E 18i 18i 10.85      

Unscaled Zero Point Vibrational Energy (zpe) 8307.9 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 8194.1 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 PBEPBE/6-31G**
ABC
5.29153 0.15094 0.15094

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.670
O2 0.000 0.000 -0.274
C3 0.000 0.000 -1.647
H4 0.000 1.026 -2.101
H5 0.889 -0.513 -2.101
H6 -0.889 -0.513 -2.101

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.94413.31763.90853.90853.9085
O21.94411.37352.09582.09582.0958
C33.31761.37351.12231.12231.1223
H43.90852.09581.12231.77791.7779
H53.90852.09581.12231.77791.7779
H63.90852.09581.12231.77791.7779

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 113.842
O2 C3 H5 113.842 O2 C3 H6 113.842
H4 C3 H5 104.768 H4 C3 H6 104.768
H5 C3 H6 104.768
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.567      
2 O -0.634      
3 C -0.071      
4 H 0.046      
5 H 0.046      
6 H 0.046      


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 6.805 6.805
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.664 0.000 0.000
y 0.000 -19.664 0.000
z 0.000 0.000 -7.048
Traceless
 xyz
x -6.308 0.000 0.000
y 0.000 -6.308 0.000
z 0.000 0.000 12.616
Polar
3z2-r225.233
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 5.830 0.000 0.000
y 0.000 5.830 0.000
z 0.000 0.000 8.297


<r2> (average value of r2) Å2
<r2> 73.628
(<r2>)1/2 8.581