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

using model chemistry: B3PW91/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B3PW91/cc-pVTZ
 hartrees
Energy at 0K-277.397545
Energy at 298.15K-277.401224
HF Energy-277.397545
Nuclear repulsion energy72.898730
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 B3PW91/cc-pVTZ
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 2849 2739 303.99      
2 A1 1477 1421 57.43      
3 A1 1204 1157 295.15      
4 A1 454 436 39.24      
5 E 2854 2744 166.30      
5 E 2854 2744 166.24      
6 E 1481 1424 1.49      
6 E 1481 1424 1.49      
7 E 1178 1132 0.93      
7 E 1178 1132 0.93      
8 E 104 100 36.59      
8 E 104 100 36.59      

Unscaled Zero Point Vibrational Energy (zpe) 8607.7 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8277.1 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 B3PW91/cc-pVTZ
ABC
5.37495 0.15004 0.15004

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.678
O2 0.000 0.000 -0.285
C3 0.000 0.000 -1.651
H4 0.000 1.018 -2.091
H5 0.882 -0.509 -2.091
H6 -0.882 -0.509 -2.091

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.96283.32873.90373.90373.9037
O21.96281.36592.07312.07312.0731
C33.32871.36591.10941.10941.1094
H43.90372.07311.10941.76411.7641
H53.90372.07311.10941.76411.7641
H63.90372.07311.10941.76411.7641

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 113.355
O2 C3 H5 113.355 O2 C3 H6 113.355
H4 C3 H5 105.324 H4 C3 H6 105.324
H5 C3 H6 105.324
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.605      
2 O -0.606      
3 C -0.060      
4 H 0.021      
5 H 0.021      
6 H 0.021      


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 7.792 7.792
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.272 0.000 0.000
y 0.000 -19.272 0.000
z 0.000 0.000 -6.194
Traceless
 xyz
x -6.539 0.000 0.000
y 0.000 -6.539 0.000
z 0.000 0.000 13.078
Polar
3z2-r226.155
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 4.486 0.000 0.000
y 0.000 4.486 0.000
z 0.000 0.000 5.722


<r2> (average value of r2) Å2
<r2> 73.507
(<r2>)1/2 8.574