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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-329.915262
Energy at 298.15K-329.918477
HF Energy-329.915262
Nuclear repulsion energy51.343386
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 3190 3028 0.18      
2 A1 2286 2171 41.89      
3 A1 1417 1345 6.50      
4 A1 998 948 14.15      
5 A1 927 880 35.84      
6 A2 734 697 0.00      
7 B1 787 747 47.93      
8 B1 432 410 21.99      
9 B2 3282 3115 0.15      
10 B2 2310 2193 124.27      
11 B2 834 792 78.44      
12 B2 467 443 4.14      

Unscaled Zero Point Vibrational Energy (zpe) 8831.1 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 8383.4 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
3.49350 0.49287 0.43193

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 -1.155
Si2 0.000 0.000 0.551
H3 0.000 0.917 -1.735
H4 0.000 -0.917 -1.735
H5 0.000 1.246 1.347
H6 0.000 -1.246 1.347

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.70561.08531.08532.79502.7950
Si21.70562.46302.46301.47871.4787
H31.08532.46301.83443.09953.7655
H41.08532.46301.83443.76553.0995
H52.79501.47873.09953.76552.4922
H62.79501.47873.76553.09952.4922

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.576 C1 Si2 H6 122.576
Si2 C1 H3 122.318 Si2 C1 H4 122.318
H3 C1 H4 115.364 H5 Si2 H6 114.847
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 -0.544      
2 Si 0.244      
3 H 0.187      
4 H 0.187      
5 H -0.037      
6 H -0.037      


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 0.345 0.345
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.552 0.000 0.000
y 0.000 -20.131 0.000
z 0.000 0.000 -19.572
Traceless
 xyz
x -2.701 0.000 0.000
y 0.000 0.931 0.000
z 0.000 0.000 1.770
Polar
3z2-r23.540
x2-y2-2.421
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.770 0.000 0.000
y 0.000 4.405 0.000
z 0.000 0.000 7.532


<r2> (average value of r2) Å2
<r2> 39.648
(<r2>)1/2 6.297