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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: B2PLYP=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-1210.717943
Energy at 298.15K-1210.720605
HF Energy-1210.592409
Nuclear repulsion energy190.610676
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 B2PLYP=FULL/6-31+G**
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 2339 2224 86.25      
2 A1 979 931 139.35      
3 A1 525 499 50.19      
4 A1 188 178 4.34      
5 A2 727 692 0.00      
6 B1 2355 2240 115.32      
7 B1 606 576 45.25      
8 B2 906 862 321.44      
9 B2 588 559 150.34      

Unscaled Zero Point Vibrational Energy (zpe) 4606.0 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 4380.3 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 B2PLYP=FULL/6-31+G**
ABC
0.47057 0.08322 0.07256

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.768
H2 -1.225 0.000 1.576
H3 1.225 0.000 1.576
Cl4 0.000 1.688 -0.409
Cl5 0.000 -1.688 -0.409

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46791.46792.05802.0580
H21.46792.45102.87962.8796
H31.46792.45102.87962.8796
Cl42.05802.87962.87963.3764
Cl52.05802.87962.87963.3764

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.207 H2 Si1 Cl4 108.349
H2 Si1 Cl5 108.349 H3 Si1 Cl4 108.349
H3 Si1 Cl5 108.349 Cl4 Si1 Cl5 110.231
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability