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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-1707.088567
Energy at 298.15K-1707.091846
HF Energy-1706.804183
Nuclear repulsion energy421.538795
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 CISD/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 2224 2086 51.98      
2 A1 912 856 278.59      
3 A1 860 807 8.47      
4 A1 399 374 10.38      
5 A1 281 264 10.43      
6 A2 169 159 0.00      
7 E 2250 2110 109.22      
7 E 2250 2110 109.22      
8 E 942 884 62.56      
8 E 942 884 62.56      
9 E 742 696 24.93      
9 E 742 696 24.93      
10 E 602 564 75.27      
10 E 602 564 75.28      
11 E 269 252 0.26      
11 E 269 252 0.26      
12 E 175 164 0.01      
12 E 175 164 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 7401.8 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 6941.4 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 CISD/6-31G
ABC
0.05136 0.05068 0.05068

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.938
C2 0.000 0.000 -0.020
H3 0.000 -1.434 2.369
H4 1.241 0.717 2.369
H5 -1.241 0.717 2.369
Cl6 0.000 1.752 -0.669
Cl7 1.517 -0.876 -0.669
Cl8 -1.517 -0.876 -0.669

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.95871.49691.49691.49693.14153.14153.1415
C21.95872.78672.78672.78671.86831.86831.8683
H31.49692.78672.48292.48294.40243.44183.4418
H41.49692.78672.48292.48293.44183.44184.4024
H51.49692.78672.48292.48293.44184.40243.4418
Cl63.14151.86834.40243.44183.44183.03463.0346
Cl73.14151.86833.44183.44184.40243.03463.0346
Cl83.14151.86833.44184.40243.44183.03463.0346

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 110.323 Si1 C2 Cl7 110.323
Si1 C2 Cl8 110.323 C2 Si1 H3 106.734
C2 Si1 H4 106.734 C2 Si1 H5 106.734
H3 Si1 H4 112.064 H3 Si1 H5 112.064
H4 Si1 H5 112.064 Cl6 C2 Cl7 108.606
Cl6 C2 Cl8 108.606 Cl7 C2 Cl8 108.606
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability