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

using model chemistry: BLYP/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 BLYP/6-31G*
 hartrees
Energy at 0K-277.368008
Energy at 298.15K 
HF Energy-277.368008
Nuclear repulsion energy72.663328
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/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 2767 2745 494.85      
2 A1 1494 1482 224.56      
3 A1 1156 1147 332.36      
4 A1 467 463 15.99      
5 E 2762 2740 129.16      
5 E 2762 2740 129.16      
6 E 1477 1465 10.80      
6 E 1477 1465 10.80      
7 E 1151 1142 41.48      
7 E 1151 1142 41.48      
8 E 59i 59i 6.11      
8 E 59i 59i 6.11      

Unscaled Zero Point Vibrational Energy (zpe) 8273.5 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 8206.5 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/6-31G*
ABC
5.26291 0.15009 0.15009

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.668
O2 0.000 0.000 -0.268
C3 0.000 0.000 -1.650
H4 0.000 1.027 -2.101
H5 0.889 -0.513 -2.101
H6 -0.889 -0.513 -2.101

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.93583.31743.90653.90653.9065
O21.93581.38162.10132.10132.1013
C33.31741.38161.12181.12181.1218
H43.90652.10131.12181.77861.7786
H53.90652.10131.12181.77861.7786
H63.90652.10131.12181.77861.7786

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 113.747
O2 C3 H5 113.747 O2 C3 H6 113.747
H4 C3 H5 104.877 H4 C3 H6 104.877
H5 C3 H6 104.877
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.538      
2 O -0.603      
3 C -0.127      
4 H 0.064      
5 H 0.064      
6 H 0.064      


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 6.595 6.595
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.840 0.000 0.000
y 0.000 -19.840 0.000
z 0.000 0.000 -7.144
Traceless
 xyz
x -6.348 0.000 0.000
y 0.000 -6.348 0.000
z 0.000 0.000 12.695
Polar
3z2-r225.391
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 6.605 0.000 0.000
y 0.000 6.606 0.000
z 0.000 0.000 8.473


<r2> (average value of r2) Å2
<r2> 74.057
(<r2>)1/2 8.606