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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B1B95/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31G
 hartrees
Energy at 0K-329.883509
Energy at 298.15K-329.886783
HF Energy-329.883509
Nuclear repulsion energy50.897543
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 B1B95/6-31G
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 3200 3051 0.29      
2 A1 2222 2119 38.78      
3 A1 1441 1375 6.78      
4 A1 980 934 9.14      
5 A1 889 848 37.93      
6 A2 752 717 0.00      
7 B1 843 804 76.19      
8 B1 439 419 11.30      
9 B2 3304 3151 0.82      
10 B2 2253 2149 135.05      
11 B2 881 841 76.95      
12 B2 486 464 9.21      

Unscaled Zero Point Vibrational Energy (zpe) 8844.9 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 8435.4 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 B1B95/6-31G
ABC
3.43235 0.48321 0.42358

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.169
Si2 0.000 0.000 0.557
H3 0.000 0.919 -1.745
H4 0.000 -0.919 -1.745
H5 0.000 1.262 1.349
H6 0.000 -1.262 1.349

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.72661.08431.08432.81682.8168
Si21.72662.47872.47871.48971.4897
H31.08432.47871.83793.11283.7852
H41.08432.47871.83793.78523.1128
H52.81681.48973.11283.78522.5236
H62.81681.48973.78523.11282.5236

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.111 C1 Si2 H6 122.111
Si2 C1 H3 122.056 Si2 C1 H4 122.056
H3 C1 H4 115.888 H5 Si2 H6 115.777
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.622      
2 Si 0.417      
3 H 0.183      
4 H 0.183      
5 H -0.080      
6 H -0.080      


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 0.237 0.237
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.847 0.000 0.000
y 0.000 -20.481 0.000
z 0.000 0.000 -19.930
Traceless
 xyz
x -2.641 0.000 0.000
y 0.000 0.907 0.000
z 0.000 0.000 1.734
Polar
3z2-r23.469
x2-y2-2.366
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.502 0.000 0.000
y 0.000 4.449 0.000
z 0.000 0.000 7.684


<r2> (average value of r2) Å2
<r2> 40.323
(<r2>)1/2 6.350