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

using model chemistry: LSDA/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at LSDA/6-31+G**
 hartrees
Energy at 0K-276.211781
Energy at 298.15K-276.215447
HF Energy-276.211781
Nuclear repulsion energy73.376857
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 LSDA/6-31+G**
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 2785 2743 360.51      
2 A1 1419 1398 54.94      
3 A1 1234 1216 310.60      
4 A1 480 473 33.81      
5 E 2805 2763 157.37      
5 E 2805 2763 157.33      
6 E 1419 1398 0.42      
6 E 1419 1398 0.42      
7 E 1131 1114 3.71      
7 E 1131 1114 3.72      
8 E 101 99 39.07      
8 E 101 99 39.06      

Unscaled Zero Point Vibrational Energy (zpe) 8414.3 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 8288.1 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 LSDA/6-31+G**
ABC
5.26417 0.15329 0.15329

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.657
O2 0.000 0.000 -0.273
C3 0.000 0.000 -1.635
H4 0.000 1.029 -2.080
H5 0.891 -0.515 -2.080
H6 -0.891 -0.515 -2.080

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.93033.29223.87703.87703.8770
O21.93031.36202.08012.08012.0801
C33.29221.36201.12151.12151.1215
H43.87702.08011.12151.78251.7825
H53.87702.08011.12151.78251.7825
H63.87702.08011.12151.78251.7825

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 113.416
O2 C3 H5 113.416 O2 C3 H6 113.416
H4 C3 H5 105.254 H4 C3 H6 105.254
H5 C3 H6 105.254
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.915      
2 O -0.872      
3 C -0.386      
4 H 0.114      
5 H 0.114      
6 H 0.114      


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 7.437 7.437
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.819 0.000 0.000
y 0.000 -19.819 0.000
z 0.000 0.000 -6.899
Traceless
 xyz
x -6.460 0.000 0.000
y 0.000 -6.460 0.000
z 0.000 0.000 12.920
Polar
3z2-r225.839
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 4.394 0.000 0.000
y 0.000 4.394 -0.000
z 0.000 -0.000 6.723


<r2> (average value of r2) Å2
<r2> 72.700
(<r2>)1/2 8.526