return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CCD/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/daug-cc-pVTZ
 hartrees
Energy at 0K-750.621848
Energy at 298.15K 
HF Energy-750.259274
Nuclear repulsion energy85.944893
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 CCD/daug-cc-pVTZ
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 56.42      
2 A1 962 962 268.39      
3 A1 554 554 71.98      
4 E 2295 2295 99.70      
4 E 2295 2295 99.70      
5 E 970 970 61.60      
5 E 970 970 61.60      
6 E 670 670 25.55      
6 E 670 670 25.55      

Unscaled Zero Point Vibrational Energy (zpe) 5834.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5834.0 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 CCD/daug-cc-pVTZ
ABC
2.84017 0.21913 0.21913

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/daug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.993
Cl2 0.000 0.000 1.075
H3 0.000 1.401 -1.457
H4 1.213 -0.701 -1.457
H5 -1.213 -0.701 -1.457

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.06781.47611.47611.4761
Cl22.06782.89412.89412.8941
H31.47612.89412.42682.4268
H41.47612.89412.42682.4268
H51.47612.89412.42682.4268

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.343 Cl2 Si1 H4 108.343
Cl2 Si1 H5 108.343 H3 Si1 H4 110.576
H3 Si1 H5 110.576 H4 Si1 H5 110.576
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability