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

using model chemistry: CID/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/cc-pVDZ
 hartrees
Energy at 0K-291.382529
Energy at 298.15K-291.382718
HF Energy-291.242907
Nuclear repulsion energy21.230946
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 CID/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 2278 2104 61.58      
2 A1 1628 1505 33.37      
3 A1 971 897 73.79      
4 A1 699 646 48.44      
5 A2 862 797 0.00      
6 B1 1649 1523 69.69      
7 B1 889 821 139.21      
8 B2 2281 2108 120.56      
9 B2 766 708 104.92      

Unscaled Zero Point Vibrational Energy (zpe) 6011.7 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 5554.8 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 CID/cc-pVDZ
ABC
2.29610 1.89120 1.63507

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.000 1.214 0.859
H3 0.000 -1.214 0.859
H4 -1.214 0.000 -0.859
H5 1.214 0.000 -0.859

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.48741.48741.48741.4874
H21.48742.42892.42892.4289
H31.48742.42892.42892.4289
H41.48742.42892.42892.4289
H51.48742.42892.42892.4289

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