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All results from a given calculation for SiH2D2 (silane-d2)

using model chemistry: CCD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/TZVP
 hartrees
Energy at 0K-291.396310
Energy at 298.15K-291.396492
HF Energy-291.249235
Nuclear repulsion energy21.334951
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/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 2287 2168 131.13      
2 A' 2282 2164 67.03      
3 A' 1632 1547 36.34      
4 A' 965 915 80.78      
5 A' 763 723 114.26      
6 A' 695 659 52.33      
7 A" 1653 1567 75.98      
8 A" 885 839 151.58      
9 A" 856 811 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6008.3 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5695.8 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/TZVP
ABC
2.31865 1.90977 1.65113

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.000 1.209 0.855
H3 0.000 -1.209 0.855
H4 -1.209 0.000 -0.855
H5 1.209 0.000 -0.855

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.48011.48011.48011.4801
H21.48012.41702.41702.4170
H31.48012.41702.41702.4170
H41.48012.41702.41702.4170
H51.48012.41702.41702.4170

picture of silane-d2 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 109.471 H2 Si1 D4 109.471
H2 Si1 D5 109.471 H3 Si1 D4 109.471
H3 Si1 D5 109.471 D4 Si1 D5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability