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All results from a given calculation for SiH3I (Silyl Iodide)

using model chemistry: CCSD(T)=FULL/Def2TZVPP

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(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-588.259530
Energy at 298.15K 
HF Energy-587.385973
Nuclear repulsion energy104.120491
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(T)=FULL/Def2TZVPP
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 2278        
2 A1 928 928        
3 A1 368 368        
4 E 2294 2294        
4 E 2294 2294        
5 E 966 966        
5 E 966 966        
6 E 603 603        
6 E 603 603        

Unscaled Zero Point Vibrational Energy (zpe) 5650.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5650.2 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 CCSD(T)=FULL/Def2TZVPP
ABC
2.86527 0.10742 0.10742

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.824
I2 0.000 0.000 0.612
H3 0.000 1.395 -2.293
H4 1.208 -0.697 -2.293
H5 -1.208 -0.697 -2.293

Atom - Atom Distances (Å)
  Si1 I2 H3 H4 H5
Si12.43551.47171.47171.4717
I22.43553.22223.22223.2222
H31.47173.22222.41612.4161
H41.47173.22222.41612.4161
H51.47173.22222.41612.4161

picture of Silyl Iodide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
I2 Si1 H3 108.587 I2 Si1 H4 108.587
I2 Si1 H5 108.587 H3 Si1 H4 110.341
H3 Si1 H5 110.341 H4 Si1 H5 110.341
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability