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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: B2PLYP=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 B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-1204.703840
Energy at 298.15K-1204.706285
HF Energy-1204.649733
Nuclear repulsion energy180.976629
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/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 2283 2173 60.10      
2 A1 925 880 151.44      
3 A1 448 426 36.14      
4 A1 166 158 7.66      
5 A2 702 668 0.00      
6 B1 2313 2202 89.84      
7 B1 545 518 44.43      
8 B2 859 818 284.54      
9 B2 508 484 98.05      

Unscaled Zero Point Vibrational Energy (zpe) 4374.1 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 4164.1 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/3-21G
ABC
0.42914 0.07441 0.06496

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.786
H2 -1.237 0.000 1.600
H3 1.237 0.000 1.600
Cl4 0.000 1.761 -0.418
Cl5 0.000 -1.761 -0.418

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.48081.48082.13342.1334
H21.48082.47422.95032.9503
H31.48082.47422.95032.9503
Cl42.13342.95032.95033.5217
Cl52.13342.95032.95033.5217

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.325 H2 Si1 Cl4 108.076
H2 Si1 Cl5 108.076 H3 Si1 Cl4 108.076
H3 Si1 Cl5 108.076 Cl4 Si1 Cl5 111.255
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability