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

using model chemistry: BLYP/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at BLYP/3-21G*
 hartrees
Energy at 0K-275.739924
Energy at 298.15K-275.743648
HF Energy-275.739924
Nuclear repulsion energy72.946130
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 BLYP/3-21G*
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 2792 2774 440.28      
2 A1 1505 1495 232.04      
3 A1 1086 1079 296.06      
4 A1 523 519 2.77      
5 E 2786 2767 109.01      
5 E 2786 2767 109.01      
6 E 1529 1519 6.38      
6 E 1529 1519 6.38      
7 E 1135 1128 45.87      
7 E 1135 1128 45.87      
8 E 110 109 9.80      
8 E 110 109 9.80      

Unscaled Zero Point Vibrational Energy (zpe) 8512.2 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 8456.9 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 BLYP/3-21G*
ABC
5.28343 0.15282 0.15282

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.650
O2 0.000 0.000 -0.235
C3 0.000 0.000 -1.660
H4 0.000 1.027 -2.102
H5 0.890 -0.514 -2.102
H6 -0.890 -0.514 -2.102

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.88443.30963.88973.88973.8897
O21.88441.42522.13112.13112.1311
C33.30961.42521.11831.11831.1183
H43.88972.13111.11831.77931.7793
H53.88972.13111.11831.77931.7793
H63.88972.13111.11831.77931.7793

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 113.278
O2 C3 H5 113.278 O2 C3 H6 113.278
H4 C3 H5 105.411 H4 C3 H6 105.411
H5 C3 H6 105.411
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.376      
2 O -0.491      
3 C -0.260      
4 H 0.125      
5 H 0.125      
6 H 0.125      


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 5.517 5.517
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.221 0.000 0.000
y 0.000 -20.221 0.000
z 0.000 0.000 -7.218
Traceless
 xyz
x -6.502 0.000 0.000
y 0.000 -6.502 0.000
z 0.000 0.000 13.003
Polar
3z2-r226.007
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 6.262 0.000 0.000
y 0.000 6.262 -0.000
z 0.000 -0.000 8.510


<r2> (average value of r2) Å2
<r2> 73.251
(<r2>)1/2 8.559