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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-751.378699
Energy at 298.15K 
HF Energy-751.200325
Nuclear repulsion energy86.286792
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/6-311+G(3df,2p)
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 2283 55.35 277.98 0.01 0.02
2 A1 966 966 264.44 3.01 0.46 0.63
3 A1 546 546 71.80 10.96 0.14 0.25
4 E 2293 2293 97.41 70.42 0.75 0.86
4 E 2293 2293 97.43 70.43 0.75 0.86
5 E 973 973 59.49 8.83 0.75 0.86
5 E 973 973 59.49 8.83 0.75 0.86
6 E 668 668 23.89 3.43 0.75 0.86
6 E 668 668 23.90 3.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5831.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5831.6 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 B2PLYP=FULL/6-311+G(3df,2p)
ABC
2.86338 0.22090 0.22090

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311+G(3df,2p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.988
Cl2 0.000 0.000 1.071
H3 0.000 1.395 -1.454
H4 1.208 -0.698 -1.454
H5 -1.208 -0.698 -1.454

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.05911.47101.47101.4710
Cl22.05912.88452.88452.8845
H31.47102.88452.41692.4169
H41.47102.88452.41692.4169
H51.47102.88452.41692.4169

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.445 Cl2 Si1 H4 108.445
Cl2 Si1 H5 108.445 H3 Si1 H4 110.478
H3 Si1 H5 110.478 H4 Si1 H5 110.478
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability