return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B97D3/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B97D3/3-21G
 hartrees
Energy at 0K-275.679934
Energy at 298.15K-275.683507
HF Energy-275.679934
Nuclear repulsion energy 
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 B97D3/3-21G
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 2772 2725 609.28      
2 A1 1514 1488 307.13      
3 A1 1115 1096 362.81      
4 A1 471 463 3.93      
5 E 2766 2719 123.92      
5 E 2766 2719 123.92      
6 E 1537 1511 11.28      
6 E 1537 1511 11.28      
7 E 1148 1129 69.98      
7 E 1148 1129 70.00      
8 E 75 74 4.05      
8 E 75 74 4.05      

Unscaled Zero Point Vibrational Energy (zpe) 8463.3 cm-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 8319.4 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 B97D3/3-21G
ABC
5.29817 0.15009 0.15009

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.670
O2 0.000 0.000 -0.257
C3 0.000 0.000 -1.663
H4 0.000 1.026 -2.112
H5 0.888 -0.513 -2.112
H6 -0.888 -0.513 -2.112

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.92763.33373.91893.91893.9189
O21.92761.40612.11952.11952.1195
C33.33371.40611.11961.11961.1196
H43.91892.11951.11961.77681.7768
H53.91892.11951.11961.77681.7768
H63.91892.11951.11961.77681.7768

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 114.340
O2 C3 H5 114.340 O2 C3 H6 114.340
H4 C3 H5 104.194 H4 C3 H6 104.194
H5 C3 H6 104.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.489      
2 O -0.614      
3 C -0.267      
4 H 0.131      
5 H 0.131      
6 H 0.131      


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 5.650 5.650
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.218 0.000 0.000
y 0.000 -20.218 0.000
z 0.000 0.000 -8.176
Traceless
 xyz
x -6.021 0.000 0.000
y 0.000 -6.021 0.000
z 0.000 0.000 12.042
Polar
3z2-r224.084
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 7.671 0.000 0.000
y 0.000 7.671 0.001
z 0.000 0.001 9.905


<r2> (average value of r2) Å2
<r2> 74.480
(<r2>)1/2 8.630