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

using model chemistry: CCSD=FULL/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 CCSD=FULL/TZVP
 hartrees
Energy at 0K-291.430234
Energy at 298.15K-291.430415
HF Energy-291.249233
Nuclear repulsion energy21.339965
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=FULL/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 A1 2271 2152 66.32      
2 A1 1624 1539 35.87      
3 A1 964 913 79.84      
4 A1 694 658 51.84      
5 A2 855 810 0.00      
6 B1 1644 1558 75.00      
7 B1 883 837 149.97      
8 B2 2275 2156 129.75      
9 B2 762 722 113.01      

Unscaled Zero Point Vibrational Energy (zpe) 5986.1 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5671.8 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 CCSD=FULL/TZVP
ABC
2.31974 1.91067 1.65191

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.000 1.208 0.854
H3 0.000 -1.208 0.854
H4 -1.208 0.000 -0.854
H5 1.208 0.000 -0.854

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.47981.47981.47981.4798
H21.47982.41652.41652.4165
H31.47982.41652.41652.4165
H41.47982.41652.41652.4165
H51.47982.41652.41652.4165

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