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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G
 hartrees
Energy at 0K-277.162473
Energy at 298.15K-277.166159
HF Energy-277.162473
Nuclear repulsion energy73.086136
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 HSEh1PBE/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 2889 2764 389.72      
2 A1 1532 1466 127.90      
3 A1 1200 1148 274.14      
4 A1 489 468 21.78      
5 E 2914 2788 169.82      
5 E 2914 2788 169.79      
6 E 1541 1474 3.00      
6 E 1541 1474 3.00      
7 E 1184 1133 8.23      
7 E 1184 1133 8.23      
8 E 99 94 35.14      
8 E 99 94 35.14      

Unscaled Zero Point Vibrational Energy (zpe) 8792.3 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 8410.7 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 HSEh1PBE/6-31G
ABC
5.34936 0.15213 0.15213

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.660
O2 0.000 0.000 -0.261
C3 0.000 0.000 -1.652
H4 0.000 1.021 -2.089
H5 0.884 -0.510 -2.089
H6 -0.884 -0.510 -2.089

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.92103.31183.88543.88543.8854
O21.92101.39082.09362.09362.0936
C33.31181.39081.11061.11061.1106
H43.88542.09361.11061.76831.7683
H53.88542.09361.11061.76831.7683
H63.88542.09361.11061.76831.7683

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 113.177
O2 C3 H5 113.177 O2 C3 H6 113.177
H4 C3 H5 105.524 H4 C3 H6 105.524
H5 C3 H6 105.524
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.687      
2 O -0.816      
3 C -0.148      
4 H 0.092      
5 H 0.092      
6 H 0.092      


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 6.677 6.677
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.228 0.000 0.000
y 0.000 -19.228 0.000
z 0.000 0.000 -6.346
Traceless
 xyz
x -6.441 0.000 0.000
y 0.000 -6.441 0.000
z 0.000 0.000 12.882
Polar
3z2-r225.763
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 3.912 0.000 0.000
y 0.000 3.912 0.000
z 0.000 0.000 7.144


<r2> (average value of r2) Å2
<r2> 72.771
(<r2>)1/2 8.531