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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: B2PLYP=FULL/aug-cc-pV(T+d)Z

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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-1210.971993
Energy at 298.15K 
HF Energy-1210.707872
Nuclear repulsion energy191.543098
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/aug-cc-pV(T+d)Z
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 2303 2303 63.62 218.79 0.04 0.07
2 A1 969 969 107.38 6.07 0.74 0.85
3 A1 525 525 42.38 16.77 0.04 0.08
4 A1 186 186 2.59 2.29 0.62 0.76
5 A2 719 719 0.00 4.26 0.75 0.86
6 B1 2316 2316 78.09 68.27 0.75 0.86
7 B1 602 602 32.04 1.11 0.75 0.86
8 B2 885 885 238.63 1.57 0.75 0.86
9 B2 585 585 138.90 3.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4545.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4545.3 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/aug-cc-pV(T+d)Z
ABC
0.47063 0.08437 0.07341

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.765
H2 -1.220 0.000 1.575
H3 1.220 0.000 1.575
Cl4 0.000 1.678 -0.408
Cl5 0.000 -1.678 -0.408

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46421.46422.04652.0465
H21.46422.43982.86892.8689
H31.46422.43982.86892.8689
Cl42.04652.86892.86893.3550
Cl52.04652.86892.86893.3550

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.846 H2 Si1 Cl4 108.469
H2 Si1 Cl5 108.469 H3 Si1 Cl4 108.469
H3 Si1 Cl5 108.469 Cl4 Si1 Cl5 110.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability