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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: MP3=FULL/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 MP3=FULL/3-21G*
 hartrees
Energy at 0K-1203.963149
Energy at 298.15K-1203.965901
HF Energy-1203.555362
Nuclear repulsion energy192.404574
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 MP3=FULL/3-21G*
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 2375 2375 74.56      
2 A1 995 995 142.73      
3 A1 555 555 51.11      
4 A1 198 198 5.27      
5 A2 762 762 0.00      
6 B1 2389 2389 102.40      
7 B1 623 623 56.30      
8 B2 936 936 326.53      
9 B2 626 626 133.07      

Unscaled Zero Point Vibrational Energy (zpe) 4729.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4729.8 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 MP3=FULL/3-21G*
ABC
0.48023 0.08483 0.07401

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.754
H2 -1.225 0.000 1.573
H3 1.225 0.000 1.573
Cl4 0.000 1.673 -0.403
Cl5 0.000 -1.673 -0.403

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.47351.47352.03372.0337
H21.47352.44962.86392.8639
H31.47352.44962.86392.8639
Cl42.03372.86392.86393.3456
Cl52.03372.86392.86393.3456

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.457 H2 Si1 Cl4 108.430
H2 Si1 Cl5 108.430 H3 Si1 Cl4 108.430
H3 Si1 Cl5 108.430 Cl4 Si1 Cl5 110.677
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability