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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: MP2=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-750.434135
Energy at 298.15K 
HF Energy-750.187684
Nuclear repulsion energy86.410228
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=FULL/6-31G**
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 2366 2211 73.81 204.58 0.01 0.03
2 A1 1015 949 375.58 18.66 0.71 0.83
3 A1 571 534 72.16 10.46 0.31 0.47
4 E 2382 2226 150.78 64.69 0.75 0.86
4 E 2382 2226 150.78 64.69 0.75 0.86
5 E 1003 937 88.68 21.81 0.75 0.86
5 E 1003 937 88.68 21.81 0.75 0.86
6 E 691 646 36.84 13.49 0.75 0.86
6 E 691 646 36.84 13.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6052.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5655.6 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=FULL/6-31G**
ABC
2.88054 0.22145 0.22145

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.987
Cl2 0.000 0.000 1.069
H3 0.000 1.391 -1.456
H4 1.205 -0.696 -1.456
H5 -1.205 -0.696 -1.456

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.05611.46821.46821.4682
Cl22.05612.88312.88312.8831
H31.46822.88312.40972.4097
H41.46822.88312.40972.4097
H51.46822.88312.40972.4097

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.630 Cl2 Si1 H4 108.630
Cl2 Si1 H5 108.630 H3 Si1 H4 110.299
H3 Si1 H5 110.299 H4 Si1 H5 110.299
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability