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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-325.344874
Energy at 298.15K-325.348065
HF Energy-325.223524
Nuclear repulsion energy52.016663
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/STO-3G
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 3443 3061 6.92      
2 A1 2760 2454 0.71      
3 A1 1641 1459 1.53      
4 A1 1133 1007 73.93      
5 A1 1067 948 39.75      
6 A2 925 822 0.00      
7 B1 875 778 3.40      
8 B1 328 292 39.09      
9 B2 3594 3195 0.33      
10 B2 2818 2505 15.92      
11 B2 987 877 62.27      
12 B2 571 507 15.81      

Unscaled Zero Point Vibrational Energy (zpe) 10070.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8951.7 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/STO-3G
ABC
3.60480 0.50499 0.44294

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.138
Si2 0.000 0.000 0.547
H3 0.000 0.922 -1.729
H4 0.000 -0.922 -1.729
H5 0.000 1.212 1.310
H6 0.000 -1.212 1.310

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.68501.09551.09552.73152.7315
Si21.68502.45612.45611.43231.4323
H31.09552.45611.84423.05303.7138
H41.09552.45611.84423.71383.0530
H52.73151.43233.05303.71382.4247
H62.73151.43233.71383.05302.4247

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.176 C1 Si2 H6 122.176
Si2 C1 H3 122.677 Si2 C1 H4 122.677
H3 C1 H4 114.646 H5 Si2 H6 115.648
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability