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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B1B95/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31+G**
 hartrees
Energy at 0K-329.924402
Energy at 298.15K-329.927634
HF Energy-329.924402
Nuclear repulsion energy51.339897
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 B1B95/6-31+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 3181 3043 0.37      
2 A1 2275 2176 40.70      
3 A1 1394 1333 9.46      
4 A1 994 951 22.21      
5 A1 928 888 30.92      
6 A2 727 695 0.00      
7 B1 780 746 61.77      
8 B1 445 426 24.26      
9 B2 3278 3136 0.01      
10 B2 2298 2199 113.92      
11 B2 831 795 80.30      
12 B2 467 447 4.52      

Unscaled Zero Point Vibrational Energy (zpe) 8798.4 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 8416.6 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 B1B95/6-31+G**
ABC
3.49313 0.49263 0.43174

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.156
Si2 0.000 0.000 0.551
H3 0.000 0.918 -1.734
H4 0.000 -0.918 -1.734
H5 0.000 1.245 1.345
H6 0.000 -1.245 1.345

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.70691.08491.08492.79402.7940
Si21.70692.46242.46241.47711.4771
H31.08492.46241.83643.09633.7632
H41.08492.46241.83643.76323.0963
H52.79401.47713.09633.76322.4909
H62.79401.47713.76323.09632.4909

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.525 C1 Si2 H6 122.525
Si2 C1 H3 122.188 Si2 C1 H4 122.188
H3 C1 H4 115.625 H5 Si2 H6 114.951
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.613      
2 Si 0.391      
3 H 0.175      
4 H 0.175      
5 H -0.063      
6 H -0.063      


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 0.671 0.671
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.124 0.000 0.000
y 0.000 -20.490 0.000
z 0.000 0.000 -20.213
Traceless
 xyz
x -2.772 0.000 0.000
y 0.000 1.178 0.000
z 0.000 0.000 1.594
Polar
3z2-r23.188
x2-y2-2.633
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.740 0.000 0.000
y 0.000 4.811 0.000
z 0.000 0.000 8.757


<r2> (average value of r2) Å2
<r2> 39.975
(<r2>)1/2 6.323