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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-329.153755
Energy at 298.15K-329.157035
HF Energy-328.983184
Nuclear repulsion energy50.448711
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 CISD/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3194 2995 3.22      
2 A1 2207 2070 42.93      
3 A1 1491 1398 3.13      
4 A1 962 903 24.37      
5 A1 908 851 42.15      
6 A2 753 706 0.00      
7 B1 859 805 60.00      
8 B1 416 390 16.55      
9 B2 3290 3085 2.95      
10 B2 2231 2093 140.49      
11 B2 912 856 75.59      
12 B2 500 469 15.25      

Unscaled Zero Point Vibrational Energy (zpe) 8861.4 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 8310.3 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 CISD/6-31G
ABC
3.39772 0.47307 0.41526

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.182
Si2 0.000 0.000 0.564
H3 0.000 0.922 -1.760
H4 0.000 -0.922 -1.760
H5 0.000 1.270 1.360
H6 0.000 -1.270 1.360

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.74631.08791.08792.84212.8421
Si21.74632.50012.50011.49871.4987
H31.08792.50011.84373.13983.8130
H41.08792.50011.84373.81303.1398
H52.84211.49873.13983.81302.5390
H62.84211.49873.81303.13982.5390

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.103 C1 Si2 H6 122.103
Si2 C1 H3 122.072 Si2 C1 H4 122.072
H3 C1 H4 115.856 H5 Si2 H6 115.793
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability