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All results from a given calculation for SiH3CCl3 ((trichloromethyl)silane)

using model chemistry: CID/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 CID/cc-pV(T+d)Z
 hartrees
Energy at 0K-1707.848616
Energy at 298.15K 
HF Energy-1707.109890
Nuclear repulsion energy441.394920
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 CID/cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at CID/cc-pV(T+d)Z
ABC
0.05663 0.05548 0.05548

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.859
C2 0.000 0.000 -0.051
H3 0.000 -1.399 2.295
H4 1.211 0.699 2.295
H5 -1.211 0.699 2.295
Cl6 0.000 1.668 -0.639
Cl7 1.444 -0.834 -0.639
Cl8 -1.444 -0.834 -0.639

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.91021.46511.46511.46513.00393.00393.0039
C21.91022.73152.73152.73151.76841.76841.7684
H31.46512.73152.42252.42254.24433.31923.3192
H41.46512.73152.42252.42253.31923.31924.2443
H51.46512.73152.42252.42253.31924.24433.3192
Cl63.00391.76844.24433.31923.31922.88842.8884
Cl73.00391.76843.31923.31924.24432.88842.8884
Cl83.00391.76843.31924.24433.31922.88842.8884

picture of (trichloromethyl)silane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 Cl6 109.433 Si1 C2 Cl7 109.433
Si1 C2 Cl8 109.433 C2 Si1 H3 107.318
C2 Si1 H4 107.318 C2 Si1 H5 107.318
H3 Si1 H4 111.536 H3 Si1 H5 111.536
H4 Si1 H5 111.536 Cl6 C2 Cl7 109.510
Cl6 C2 Cl8 109.510 Cl7 C2 Cl8 109.510
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability