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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G**
 hartrees
Energy at 0K-751.217865
Energy at 298.15K 
HF Energy-751.137170
Nuclear repulsion energy85.934459
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=FULLultrafine/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 2311 2311 68.11 210.11 0.01 0.03
2 A1 988 988 331.50 17.46 0.71 0.83
3 A1 552 552 70.41 11.05 0.31 0.47
4 E 2325 2325 139.77 68.54 0.75 0.86
4 E 2325 2325 139.78 68.54 0.75 0.86
5 E 979 979 76.45 21.10 0.75 0.86
5 E 979 979 76.45 21.10 0.75 0.86
6 E 675 675 31.69 13.34 0.75 0.86
6 E 675 675 31.69 13.34 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5903.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5903.8 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=FULLultrafine/6-31G**
ABC
2.85628 0.21889 0.21889

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.993
Cl2 0.000 0.000 1.076
H3 0.000 1.397 -1.463
H4 1.210 -0.699 -1.463
H5 -1.210 -0.699 -1.463

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.06851.47411.47411.4741
Cl22.06852.89762.89762.8976
H31.47412.89762.41992.4199
H41.47412.89762.41992.4199
H51.47412.89762.41992.4199

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.596 Cl2 Si1 H4 108.596
Cl2 Si1 H5 108.596 H3 Si1 H4 110.332
H3 Si1 H5 110.332 H4 Si1 H5 110.333
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability