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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B3LYP/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-11.836345
Energy at 298.15K-11.839631
HF Energy-11.836345
Nuclear repulsion energy15.892970
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/CEP-121G
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 3110 3031 2.49      
2 A1 2198 2142 32.65      
3 A1 1417 1381 9.12      
4 A1 958 933 16.93      
5 A1 881 859 32.30      
6 A2 749 730 0.00      
7 B1 831 810 85.60      
8 B1 434 423 8.01      
9 B2 3221 3138 5.43      
10 B2 2230 2174 116.79      
11 B2 882 859 81.70      
12 B2 493 481 10.38      

Unscaled Zero Point Vibrational Energy (zpe) 8702.4 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 8480.5 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 B3LYP/CEP-121G
ABC
3.41114 0.47703 0.41850

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.177
Si2 0.000 0.000 0.560
H3 0.000 0.922 -1.754
H4 0.000 -0.922 -1.754
H5 0.000 1.265 1.362
H6 0.000 -1.265 1.362

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.73741.08831.08832.83662.8366
Si21.73742.49182.49181.49761.4976
H31.08832.49181.84503.13493.8074
H41.08832.49181.84503.80743.1349
H52.83661.49763.13493.80742.5304
H62.83661.49763.80743.13492.5304

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.349 C1 Si2 H6 122.349
Si2 C1 H3 122.039 Si2 C1 H4 122.039
H3 C1 H4 115.922 H5 Si2 H6 115.303
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.571      
2 Si 0.334      
3 H 0.167      
4 H 0.167      
5 H -0.048      
6 H -0.048      


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 0.502 0.502
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.215 0.000 0.000
y 0.000 -19.618 0.000
z 0.000 0.000 -19.276
Traceless
 xyz
x -2.768 0.000 0.000
y 0.000 1.127 0.000
z 0.000 0.000 1.641
Polar
3z2-r23.281
x2-y2-2.597
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.222 0.000 0.000
y 0.000 4.837 0.000
z 0.000 0.000 8.567


<r2> (average value of r2) Å2
<r2> 34.287
(<r2>)1/2 5.856