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

using model chemistry: CCSD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-31G**
 hartrees
Energy at 0K-291.365470
Energy at 298.15K-291.365666
HF Energy-291.230839
Nuclear repulsion energy21.391953
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/6-31G**
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 2309 2153 79.72      
2 A1 1651 1540 42.92      
3 A1 980 914 82.23      
4 A1 707 659 51.23      
5 A2 867 808 0.00      
6 B1 1672 1560 90.27      
7 B1 902 841 151.75      
8 B2 2314 2158 155.42      
9 B2 777 725 114.78      

Unscaled Zero Point Vibrational Energy (zpe) 6088.5 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 5678.2 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/6-31G**
ABC
2.33106 1.91999 1.65997

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.000
H2 0.000 1.205 0.852
H3 0.000 -1.205 0.852
H4 -1.205 0.000 -0.852
H5 1.205 0.000 -0.852

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.47621.47621.47621.4762
H21.47622.41062.41062.4106
H31.47622.41062.41062.4106
H41.47622.41062.41062.4106
H51.47622.41062.41062.4106

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