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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: MP3=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-750.530276
Energy at 298.15K 
HF Energy-750.226155
Nuclear repulsion energy84.865125
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 MP3=FULL/aug-cc-pVDZ
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 2295 2295 55.07      
2 A1 951 951 275.42      
3 A1 535 535 70.40      
4 E 2312 2312 95.43      
4 E 2312 2312 95.43      
5 E 961 961 63.56      
5 E 961 961 63.56      
6 E 665 665 24.21      
6 E 665 665 24.21      

Unscaled Zero Point Vibrational Energy (zpe) 5828.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5828.0 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 MP3=FULL/aug-cc-pVDZ
ABC
2.80960 0.21292 0.21292

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.010
Cl2 0.000 0.000 1.090
H3 0.000 1.409 -1.466
H4 1.220 -0.704 -1.466
H5 -1.220 -0.704 -1.466

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.10051.48071.48071.4807
Cl22.10052.91902.91902.9190
H31.48072.91902.44002.4400
H41.48072.91902.44002.4400
H51.48072.91902.44002.4400

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 107.936 Cl2 Si1 H4 107.936
Cl2 Si1 H5 107.936 H3 Si1 H4 110.961
H3 Si1 H5 110.961 H4 Si1 H5 110.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability