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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-329.299048
Energy at 298.15K-329.302345
HF Energy-329.043996
Nuclear repulsion energy51.384827
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=FULL/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 3248 3034 0.14      
2 A1 2376 2220 41.39      
3 A1 1455 1360 2.87      
4 A1 1016 949 49.19      
5 A1 963 900 18.93      
6 A2 758 708 0.00      
7 B1 794 742 36.34      
8 B1 465 434 30.34      
9 B2 3352 3132 0.26      
10 B2 2400 2243 122.98      
11 B2 862 806 78.39      
12 B2 479 448 6.00      

Unscaled Zero Point Vibrational Energy (zpe) 9084.2 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8488.2 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=FULL/6-31G**
ABC
3.53430 0.49130 0.43134

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.159
Si2 0.000 0.000 0.552
H3 0.000 0.917 -1.731
H4 0.000 -0.917 -1.731
H5 0.000 1.235 1.341
H6 0.000 -1.235 1.341

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71161.08011.08012.78922.7892
Si21.71162.46012.46011.46591.4659
H31.08012.46011.83313.08863.7508
H41.08012.46011.83313.75083.0886
H52.78921.46593.08863.75082.4709
H62.78921.46593.75083.08862.4709

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.567 C1 Si2 H6 122.567
Si2 C1 H3 121.941 Si2 C1 H4 121.941
H3 C1 H4 116.118 H5 Si2 H6 114.866
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability