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

using model chemistry: M06-2X/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 M06-2X/6-31G**
 hartrees
Energy at 0K-277.326070
Energy at 298.15K-277.329699
HF Energy-277.326070
Nuclear repulsion energy73.592732
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/6-31G**
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 2905 2761 289.94      
2 A1 1523 1448 117.85      
3 A1 1261 1198 285.70      
4 A1 505 480 36.54      
5 E 2920 2775 178.50      
5 E 2918 2774 175.30      
6 E 1512 1437 4.28      
6 E 1512 1437 4.00      
7 E 1201 1142 0.33      
7 E 1199 1140 0.29      
8 E 81 77 34.38      
8 E 75 72 34.25      

Unscaled Zero Point Vibrational Energy (zpe) 8805.9 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 8369.2 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/6-31G**
ABC
5.37805 0.15404 0.15404

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.653
O2 0.000 0.000 -0.269
C3 0.000 0.000 -1.633
H4 0.000 1.018 -2.077
H5 0.882 -0.509 -2.077
H6 -0.882 -0.509 -2.077

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.92153.28583.86653.86653.8665
O21.92151.36432.07552.07552.0755
C33.28581.36431.11091.11091.1109
H43.86652.07551.11091.76361.7636
H53.86652.07551.11091.76361.7636
H63.86652.07551.11091.76361.7636

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 113.573
O2 C3 H5 113.573 O2 C3 H6 113.573
H4 C3 H5 105.075 H4 C3 H6 105.075
H5 C3 H6 105.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.655      
2 O -0.754      
3 C -0.007      
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 7.242 7.242
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.908 0.000 0.000
y 0.000 -18.908 -0.000
z 0.000 -0.000 -6.213
Traceless
 xyz
x -6.347 0.000 0.000
y 0.000 -6.348 -0.000
z 0.000 -0.000 12.695
Polar
3z2-r225.389
x2-y20.000
xy0.000
xz0.000
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.461 0.000 0.000
y 0.000 3.450 -0.000
z 0.000 -0.000 5.463


<r2> (average value of r2) Å2
<r2> 71.848
(<r2>)1/2 8.476