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

using model chemistry: M06-2X/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-277.350220
Energy at 298.15K-277.353976
HF Energy-277.350220
Nuclear repulsion energy73.325370
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/cc-pVDZ
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 2904 2904 288.11      
2 A1 1477 1477 93.42      
3 A1 1251 1251 273.48      
4 A1 502 502 31.48      
5 E 2919 2919 176.90      
5 E 2919 2919 177.15      
6 E 1469 1469 2.16      
6 E 1469 1469 2.19      
7 E 1176 1176 0.19      
7 E 1176 1176 0.20      
8 E 115 115 37.68      
8 E 115 115 37.58      

Unscaled Zero Point Vibrational Energy (zpe) 8745.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8745.7 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 M06-2X/cc-pVDZ
ABC
5.31184 0.15297 0.15297

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

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 -0.271
C3 0.000 0.000 -1.639
H4 0.000 1.025 -2.082
H5 0.887 -0.512 -2.082
H6 -0.887 -0.512 -2.082

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.92933.29743.87883.87883.8788
O21.92931.36812.08132.08132.0813
C33.29741.36811.11641.11641.1164
H43.87882.08131.11641.77451.7745
H53.87882.08131.11641.77451.7745
H63.87882.08131.11641.77451.7745

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 113.411
O2 C3 H5 113.411 O2 C3 H6 113.411
H4 C3 H5 105.260 H4 C3 H6 105.260
H5 C3 H6 105.260
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.570      
2 O -0.614      
3 C 0.131      
4 H -0.029      
5 H -0.029      
6 H -0.029      


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 7.472 7.472
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.148 0.000 0.000
y 0.000 -19.148 0.000
z 0.000 0.000 -5.849
Traceless
 xyz
x -6.650 0.000 0.000
y 0.000 -6.650 0.000
z 0.000 0.000 13.299
Polar
3z2-r226.599
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 3.794 0.000 0.000
y 0.000 3.784 -0.001
z 0.000 -0.001 5.062


<r2> (average value of r2) Å2
<r2> 72.310
(<r2>)1/2 8.504