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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: MP2/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-750.581927
Energy at 298.15K 
HF Energy-750.262339
Nuclear repulsion energy86.393615
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/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 2312 2202 56.67 265.59 0.01 0.02
2 A1 983 936 292.00 5.81 0.53 0.69
3 A1 562 536 73.56 8.54 0.25 0.40
4 E 2320 2210 108.67 68.71 0.75 0.86
4 E 2320 2210 108.67 68.71 0.75 0.86
5 E 989 942 69.58 11.01 0.75 0.86
5 E 989 942 69.58 11.01 0.75 0.86
6 E 679 647 28.20 6.24 0.75 0.86
6 E 679 647 28.20 6.24 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5916.7 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 5635.6 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/cc-pV(T+d)Z
ABC
2.87025 0.22147 0.22147

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pV(T+d)Z

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 1.394 -1.454
H4 1.207 -0.697 -1.454
H5 -1.207 -0.697 -1.454

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.05621.46981.46981.4698
Cl22.05622.88222.88222.8822
H31.46982.88222.41402.4140
H41.46982.88222.41402.4140
H51.46982.88222.41402.4140

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.508 Cl2 Si1 H4 108.508
Cl2 Si1 H5 108.508 H3 Si1 H4 110.417
H3 Si1 H5 110.417 H4 Si1 H5 110.417
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability