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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CCSD=FULL/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 CCSD=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-750.723869
Energy at 298.15K 
HF Energy-750.259282
Nuclear repulsion energy86.200045
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 CCSD=FULL/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 2289 2289 56.63      
2 A1 955 955 267.42      
3 A1 560 560 69.66      
4 E 2298 2298 99.56      
4 E 2298 2298 99.56      
5 E 967 967 60.05      
5 E 967 967 60.05      
6 E 667 667 26.06      
6 E 667 667 26.06      

Unscaled Zero Point Vibrational Energy (zpe) 5834.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5834.4 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 CCSD=FULL/daug-cc-pVTZ
ABC
2.85612 0.22048 0.22048

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.989
Cl2 0.000 0.000 1.072
H3 0.000 1.397 -1.455
H4 1.210 -0.699 -1.455
H5 -1.210 -0.699 -1.455

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.06111.47271.47271.4727
Cl22.06112.88732.88732.8873
H31.47272.88732.42002.4200
H41.47272.88732.42002.4200
H51.47272.88732.42002.4200

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.432 Cl2 Si1 H4 108.432
Cl2 Si1 H5 108.432 H3 Si1 H4 110.490
H3 Si1 H5 110.490 H4 Si1 H5 110.490
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability