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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-1707.105256
Energy at 298.15K-1707.108500
HF Energy-1706.787372
Nuclear repulsion energy418.818416
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/SDD
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 2249 2171 42.93      
2 A1 933 900 293.96      
3 A1 859 829 7.40      
4 A1 384 371 10.32      
5 A1 272 263 8.90      
6 A2 192 185 0.00      
7 E 2268 2189 71.64      
7 E 2268 2189 71.64      
8 E 968 934 64.41      
8 E 968 934 64.41      
9 E 733 708 8.33      
9 E 733 708 8.33      
10 E 598 577 78.40      
10 E 598 577 78.40      
11 E 258 249 0.08      
11 E 258 249 0.08      
12 E 172 166 0.03      
12 E 172 166 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 7440.3 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 7182.2 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/SDD
ABC
0.05028 0.05020 0.05020

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.935
C2 0.000 0.000 -0.009
H3 0.000 -1.424 2.369
H4 1.233 0.712 2.369
H5 -1.233 0.712 2.369
Cl6 0.000 1.771 -0.669
Cl7 1.534 -0.886 -0.669
Cl8 -1.534 -0.886 -0.669

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.94451.48811.48811.48813.14993.14993.1499
C21.94452.77152.77152.77151.89031.89031.8903
H31.48812.77152.46572.46574.40883.44563.4456
H41.48812.77152.46572.46573.44563.44564.4088
H51.48812.77152.46572.46573.44564.40883.4456
Cl63.14991.89034.40883.44563.44563.06803.0680
Cl73.14991.89033.44563.44564.40883.06803.0680
Cl83.14991.89033.44564.40883.44563.06803.0680

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 110.439 Si1 C2 Cl7 110.439
Si1 C2 Cl8 110.439 C2 Si1 H3 106.934
C2 Si1 H4 106.934 C2 Si1 H5 106.934
H3 Si1 H4 111.885 H3 Si1 H5 111.885
H4 Si1 H5 111.885 Cl6 C2 Cl7 108.487
Cl6 C2 Cl8 108.487 Cl7 C2 Cl8 108.487
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability