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

using model chemistry: QCISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-291.395192
Energy at 298.15K-291.395383
HF Energy-291.237967
Nuclear repulsion energy21.362652
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 QCISD/6-31G(2df,p)
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 2291 2170 53.50      
2 A1 1638 1552 29.26      
3 A1 975 924 61.43      
4 A1 702 665 40.99      
5 A2 867 821 0.00      
6 B1 1658 1571 61.17      
7 B1 891 845 116.52      
8 B2 2294 2174 104.64      
9 B2 769 728 88.03      

Unscaled Zero Point Vibrational Energy (zpe) 6042.5 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 5724.6 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 QCISD/6-31G(2df,p)
ABC
2.32468 1.91474 1.65542

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.000 1.207 0.853
H3 0.000 -1.207 0.853
H4 -1.207 0.000 -0.853
H5 1.207 0.000 -0.853

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.47821.47821.47821.4782
H21.47822.41392.41392.4139
H31.47822.41392.41392.4139
H41.47822.41392.41392.4139
H51.47822.41392.41392.4139

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