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

using model chemistry: M06-2X/STO-3G

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/STO-3G
 hartrees
Energy at 0K-273.821737
Energy at 298.15K 
HF Energy-273.821737
Nuclear repulsion energy75.782393
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/STO-3G
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 3067 3067 284.14      
2 A1 1777 1777 97.88      
3 A1 1354 1354 256.36      
4 A1 689 689 66.28      
5 E 3117 3117 146.09      
5 E 3117 3117 146.28      
6 E 1754 1754 4.00      
6 E 1754 1754 3.98      
7 E 1286 1286 4.94      
7 E 1286 1286 4.95      
8 E 235i 235i 25.46      
8 E 235i 235i 25.48      

Unscaled Zero Point Vibrational Energy (zpe) 9364.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9364.8 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 M06-2X/STO-3G
ABC
5.36488 0.16727 0.16727

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.575
O2 0.000 0.000 -0.213
C3 0.000 0.000 -1.573
H4 0.000 1.019 -2.060
H5 0.883 -0.510 -2.060
H6 -0.883 -0.510 -2.060

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.78853.14853.77573.77573.7757
O21.78851.36002.10972.10972.1097
C33.14851.36001.12981.12981.1298
H43.77572.10971.12981.76571.7657
H53.77572.10971.12981.76571.7657
H63.77572.10971.12981.76571.7657

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 115.537
O2 C3 H5 115.537 O2 C3 H6 115.537
H4 C3 H5 102.782 H4 C3 H6 102.782
H5 C3 H6 102.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.687      
2 O -0.542      
3 C -0.089      
4 H -0.019      
5 H -0.019      
6 H -0.019      


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 7.627 7.627
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.203 0.000 0.000
y 0.000 -16.203 0.000
z 0.000 0.000 -7.770
Traceless
 xyz
x -4.216 0.000 0.000
y 0.000 -4.216 0.000
z 0.000 0.000 8.433
Polar
3z2-r216.866
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 1.040 0.000 0.000
y 0.000 1.040 -0.001
z 0.000 -0.001 3.076


<r2> (average value of r2) Å2
<r2> 66.726
(<r2>)1/2 8.169