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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: MP2/aug-cc-pCVTZ

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/aug-cc-pCVTZ
 hartrees
Energy at 0K-1209.772441
Energy at 298.15K 
HF Energy-1209.262435
Nuclear repulsion energy191.914601
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/aug-cc-pCVTZ
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 2330 2330 67.35 216.10 0.03 0.07
2 A1 980 980 114.30 5.65 0.74 0.85
3 A1 537 537 43.89 16.07 0.04 0.08
4 A1 188 188 2.74 2.11 0.62 0.77
5 A2 723 723 0.00 3.99 0.75 0.86
6 B1 2343 2343 80.38 64.75 0.75 0.86
7 B1 608 608 34.06 0.99 0.75 0.86
8 B2 893 893 253.23 1.51 0.75 0.86
9 B2 599 599 141.08 3.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4599.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4599.4 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/aug-cc-pCVTZ
ABC
0.46800 0.08502 0.07384

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.767
H2 -1.220 0.000 1.578
H3 1.220 0.000 1.578
Cl4 0.000 1.671 -0.409
Cl5 0.000 -1.671 -0.409

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46461.46462.04332.0433
H21.46462.44012.86812.8681
H31.46462.44012.86812.8681
Cl42.04332.86812.86813.3419
Cl52.04332.86812.86813.3419

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.823 H2 Si1 Cl4 108.568
H2 Si1 Cl5 108.568 H3 Si1 Cl4 108.568
H3 Si1 Cl5 108.568 Cl4 Si1 Cl5 109.720
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability