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: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-750.733892
Energy at 298.15K 
HF Energy-750.259044
Nuclear repulsion energy86.085173
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 MP4=FULL/aug-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 2278 2208        
2 A1 950 921        
3 A1 554 537        
4 E 2291 2220        
4 E 2291 2220        
5 E 976 946        
5 E 976 946        
6 E 667 647        
6 E 667 647        

Unscaled Zero Point Vibrational Energy (zpe) 5825.1 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 5646.2 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 MP4=FULL/aug-cc-pVTZ
ABC
2.85381 0.21981 0.21981

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.991
Cl2 0.000 0.000 1.073
H3 0.000 1.398 -1.457
H4 1.210 -0.699 -1.457
H5 -1.210 -0.699 -1.457

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.06431.47351.47351.4735
Cl22.06432.89102.89102.8910
H31.47352.89102.42102.4210
H41.47352.89102.42102.4210
H51.47352.89102.42102.4210

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.451 Cl2 Si1 H4 108.451
Cl2 Si1 H5 108.451 H3 Si1 H4 110.472
H3 Si1 H5 110.472 H4 Si1 H5 110.472
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability