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

using model chemistry: HF/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HF/aug-cc-pVDZ
 hartrees
Energy at 0K-276.337016
Energy at 298.15K-276.340777
HF Energy-276.337016
Nuclear repulsion energy73.151366
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 HF/aug-cc-pVDZ
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 3014 2745 243.08      
2 A1 1582 1440 33.17      
3 A1 1290 1174 275.84      
4 A1 469 427 48.48      
5 E 3014 2744 212.89      
5 E 3014 2744 212.89      
6 E 1588 1446 0.14      
6 E 1588 1446 0.14      
7 E 1271 1158 2.05      
7 E 1271 1158 2.05      
8 E 114 104 50.25      
8 E 114 104 50.25      

Unscaled Zero Point Vibrational Energy (zpe) 9163.9 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 8344.6 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 HF/aug-cc-pVDZ
ABC
5.38826 0.15098 0.15098

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.673
O2 0.000 0.000 -0.287
C3 0.000 0.000 -1.646
H4 0.000 1.017 -2.078
H5 0.881 -0.509 -2.078
H6 -0.881 -0.509 -2.078

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.95993.31883.88683.88683.8868
O21.95991.35892.06012.06012.0601
C33.31881.35891.10541.10541.1054
H43.88682.06011.10541.76191.7619
H53.88682.06011.10541.76191.7619
H63.88682.06011.10541.76191.7619

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 113.034
O2 C3 H5 113.034 O2 C3 H6 113.034
H4 C3 H5 105.685 H4 C3 H6 105.685
H5 C3 H6 105.685
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.828      
2 O -1.038      
3 C 0.948      
4 H -0.246      
5 H -0.246      
6 H -0.246      


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 8.107 8.107
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.881 0.000 0.000
y 0.000 -18.881 0.000
z 0.000 0.000 -6.152
Traceless
 xyz
x -6.365 0.000 0.000
y 0.000 -6.365 0.000
z 0.000 0.000 12.729
Polar
3z2-r225.458
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 3.694 0.000 0.000
y 0.000 3.694 0.000
z 0.000 0.000 4.557


<r2> (average value of r2) Å2
<r2> 72.904
(<r2>)1/2 8.538