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: LSDA/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at LSDA/6-31G**
 hartrees
Energy at 0K-276.196221
Energy at 298.15K-276.199803
HF Energy-276.196221
Nuclear repulsion energy73.887947
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 LSDA/6-31G**
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 2774 2723 457.22      
2 A1 1459 1431 181.93      
3 A1 1261 1238 309.92      
4 A1 497 487 23.70      
5 E 2787 2735 133.40      
5 E 2787 2735 133.37      
6 E 1430 1403 5.86      
6 E 1430 1403 5.85      
7 E 1147 1126 15.48      
7 E 1147 1126 15.47      
8 E 72 71 17.83      
8 E 72 71 17.83      

Unscaled Zero Point Vibrational Energy (zpe) 8431.4 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 8273.7 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 LSDA/6-31G**
ABC
5.31341 0.15597 0.15597

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.642
O2 0.000 0.000 -0.265
C3 0.000 0.000 -1.618
H4 0.000 1.024 -2.079
H5 0.887 -0.512 -2.079
H6 -0.887 -0.512 -2.079

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.90683.26073.85983.85983.8598
O21.90681.35402.08382.08382.0838
C33.26071.35401.12321.12321.1232
H43.85982.08381.12321.77431.7743
H53.85982.08381.12321.77431.7743
H63.85982.08381.12321.77431.7743

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 114.212
O2 C3 H5 114.212 O2 C3 H6 114.212
H4 C3 H5 104.342 H4 C3 H6 104.342
H5 C3 H6 104.342
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.571      
2 O -0.613      
3 C -0.142      
4 H 0.061      
5 H 0.061      
6 H 0.061      


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 6.790 6.790
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.472 0.000 0.000
y 0.000 -19.472 0.000
z 0.000 0.000 -7.155
Traceless
 xyz
x -6.159 0.000 0.000
y 0.000 -6.159 0.000
z 0.000 0.000 12.317
Polar
3z2-r224.635
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 4.861 0.000 0.000
y 0.000 4.861 -0.000
z 0.000 -0.000 7.605


<r2> (average value of r2) Å2
<r2> 71.657
(<r2>)1/2 8.465