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All results from a given calculation for SiH2Cl2 (dichlorosilane)

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-1209.178559
Energy at 298.15K-1209.180990
HF Energy-1209.032492
Nuclear repulsion energy179.432081
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
4/u)
Dep P Dep U
1 A1 2255 2143 80.68      
2 A1 927 881 164.54      
3 A1 452 429 36.64      
4 A1 161 153 7.85      
5 A2 679 645 0.00      
6 B1 2291 2177 108.43      
7 B1 555 528 46.86      
8 B2 855 812 320.08      
9 B2 512 487 99.94      

Unscaled Zero Point Vibrational Energy (zpe) 4343.3 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 4126.6 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
0.41806 0.07340 0.06395

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)
Si1 0.000 0.000 0.821
H2 -1.259 0.000 1.620
H3 1.259 0.000 1.620
Cl4 0.000 1.800 -0.433
Cl5 0.000 -1.800 -0.433

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.49101.49102.19372.1937
H21.49102.51853.00653.0065
H31.49102.51853.00653.0065
Cl42.19373.00653.00653.5990
Cl52.19373.00653.00653.5990

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 115.247 H2 Si1 Cl4 107.834
H2 Si1 Cl5 107.834 H3 Si1 Cl4 107.834
H3 Si1 Cl5 107.834 Cl4 Si1 Cl5 110.231
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability