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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-327.457514
Energy at 298.15K-327.460816
HF Energy-327.300514
Nuclear repulsion energy50.419414
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 MP2/3-21G
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 3184 3039 0.06      
2 A1 2253 2150 39.90      
3 A1 1490 1422 2.13      
4 A1 974 930 66.99      
5 A1 922 880 20.59      
6 A2 761 726 0.00      
7 B1 831 793 57.27      
8 B1 443 423 29.43      
9 B2 3282 3133 0.56      
10 B2 2274 2170 118.18      
11 B2 900 859 75.26      
12 B2 493 470 13.00      

Unscaled Zero Point Vibrational Energy (zpe) 8902.3 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 8497.2 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 MP2/3-21G
ABC
3.43119 0.47047 0.41374

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.188
Si2 0.000 0.000 0.566
H3 0.000 0.924 -1.758
H4 0.000 -0.924 -1.758
H5 0.000 1.258 1.363
H6 0.000 -1.258 1.363

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.75321.08611.08612.84372.8437
Si21.75322.50062.50061.48941.4894
H31.08612.50061.84863.13843.8080
H41.08612.50061.84863.80803.1384
H52.84371.48943.13843.80802.5164
H62.84371.48943.80803.13842.5164

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.352 C1 Si2 H6 122.352
Si2 C1 H3 121.677 Si2 C1 H4 121.677
H3 C1 H4 116.645 H5 Si2 H6 115.297
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability