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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B97D3/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-329.940680
Energy at 298.15K-329.943858
HF Energy-329.940680
Nuclear repulsion energy51.235360
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 B97D3/6-311+G(3df,2p)
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 3093 3053 1.26      
2 A1 2199 2171 33.82      
3 A1 1364 1346 7.27      
4 A1 971 959 26.01      
5 A1 915 903 21.75      
6 A2 708 699 0.00      
7 B1 743 734 43.59      
8 B1 414 409 15.59      
9 B2 3182 3140 0.36      
10 B2 2223 2194 83.66      
11 B2 813 802 53.16      
12 B2 467 461 6.84      

Unscaled Zero Point Vibrational Energy (zpe) 8545.9 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 8434.8 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 B97D3/6-311+G(3df,2p)
ABC
3.48152 0.49047 0.42990

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.158
Si2 0.000 0.000 0.552
H3 0.000 0.919 -1.738
H4 0.000 -0.919 -1.738
H5 0.000 1.248 1.348
H6 0.000 -1.248 1.348

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71061.08611.08612.80012.8001
Si21.71062.46742.46741.48041.4804
H31.08612.46741.83733.10343.7707
H41.08612.46741.83733.77073.1034
H52.80011.48043.10343.77072.4966
H62.80011.48043.77073.10342.4966

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 117.544 C1 Si2 H6 117.544
Si2 C1 H3 121.270 Si2 C1 H4 121.270
H3 C1 H4 117.461 H5 Si2 H6 124.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.671      
2 Si 0.446      
3 H 0.151      
4 H 0.151      
5 H -0.038      
6 H -0.038      


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 0.674 0.674
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.081 0.000 0.000
y 0.000 -20.692 0.000
z 0.000 0.000 -20.400
Traceless
 xyz
x -2.535 0.000 0.000
y 0.000 1.049 0.000
z 0.000 0.000 1.486
Polar
3z2-r22.973
x2-y2-2.390
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.213 0.000 0.000
y 0.000 5.970 0.000
z 0.000 0.000 9.163


<r2> (average value of r2) Å2
<r2> 40.160
(<r2>)1/2 6.337