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: B3LYP/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 B3LYP/STO-3G
 hartrees
Energy at 0K-273.818181
Energy at 298.15K 
HF Energy-273.818181
Nuclear repulsion energy75.445425
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 B3LYP/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 2936 2620 374.49      
2 A1 1762 1572 114.30      
3 A1 1325 1182 276.71      
4 A1 673 600 64.19      
5 E 2954 2636 176.83      
5 E 2954 2636 176.83      
6 E 1721 1536 4.45      
6 E 1721 1536 4.45      
7 E 1268 1132 3.35      
7 E 1268 1132 3.35      
8 E 227i 203i 20.49      
8 E 227i 203i 20.49      

Unscaled Zero Point Vibrational Energy (zpe) 9063.4 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 8088.2 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 B3LYP/STO-3G
ABC
5.26510 0.16605 0.16605

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.581
O2 0.000 0.000 -0.214
C3 0.000 0.000 -1.578
H4 0.000 1.029 -2.072
H5 0.891 -0.515 -2.072
H6 -0.891 -0.515 -2.072

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.79433.15853.79483.79483.7948
O21.79431.36412.12422.12422.1242
C33.15851.36411.14161.14161.1416
H43.79482.12421.14161.78241.7824
H53.79482.12421.14161.78241.7824
H63.79482.12421.14161.78241.7824

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 115.650
O2 C3 H5 115.650 O2 C3 H6 115.650
H4 C3 H5 102.646 H4 C3 H6 102.646
H5 C3 H6 102.646
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.664      
2 O -0.511      
3 C -0.097      
4 H -0.018      
5 H -0.018      
6 H -0.018      


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 7.574 7.574
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.279 0.000 0.000
y 0.000 -16.279 0.000
z 0.000 0.000 -8.129
Traceless
 xyz
x -4.075 0.000 0.000
y 0.000 -4.075 0.000
z 0.000 0.000 8.150
Polar
3z2-r216.300
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 1.076 0.000 0.000
y 0.000 1.076 0.000
z 0.000 0.000 3.421


<r2> (average value of r2) Å2
<r2> 67.313
(<r2>)1/2 8.204