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

using model chemistry: BLYP/STO-3G

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/STO-3G
 hartrees
Energy at 0K-273.737944
Energy at 298.15K 
HF Energy-273.737944
Nuclear repulsion energy74.983588
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/STO-3G
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 2778 2570 488.41      
2 A1 1724 1595 139.19      
3 A1 1300 1203 303.80      
4 A1 661 611 63.76      
5 E 2746 2540 216.92      
5 E 2746 2540 216.92      
6 E 1658 1534 6.48      
6 E 1658 1534 6.48      
7 E 1230 1138 2.05      
7 E 1230 1138 2.05      
8 E 240i 222i 15.00      
8 E 240i 222i 15.00      

Unscaled Zero Point Vibrational Energy (zpe) 8624.8 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 7979.6 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 BLYP/STO-3G
ABC
5.14901 0.16427 0.16427

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.590
O2 0.000 0.000 -0.215
C3 0.000 0.000 -1.583
H4 0.000 1.041 -2.089
H5 0.901 -0.520 -2.089
H6 -0.901 -0.520 -2.089

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.80493.17273.82323.82323.8232
O21.80491.36792.14352.14352.1435
C33.17271.36791.15711.15711.1571
H43.82322.14351.15711.80241.8024
H53.82322.14351.15711.80241.8024
H63.82322.14351.15711.80241.8024

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 115.936
O2 C3 H5 115.936 O2 C3 H6 115.936
H4 C3 H5 102.302 H4 C3 H6 102.302
H5 C3 H6 102.302
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.644      
2 O -0.474      
3 C -0.097      
4 H -0.024      
5 H -0.024      
6 H -0.024      


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 7.658 7.658
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.398 0.000 0.000
y 0.000 -16.398 0.000
z 0.000 0.000 -8.650
Traceless
 xyz
x -3.874 0.000 0.000
y 0.000 -3.874 0.000
z 0.000 0.000 7.748
Polar
3z2-r215.497
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 1.147 0.000 0.000
y 0.000 1.147 0.000
z 0.000 0.000 3.862


<r2> (average value of r2) Å2
<r2> 68.176
(<r2>)1/2 8.257