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

using model chemistry: MP3/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-311+G(3df,2p)
 hartrees
Energy at 0K-291.419221
Energy at 298.15K-291.419406
HF Energy-291.258862
Nuclear repulsion energy21.365344
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 MP3/6-311+G(3df,2p)
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 2275 2275 61.74      
2 A1 1627 1627 33.62      
3 A1 968 968 67.78      
4 A1 697 697 44.99      
5 A2 860 860 0.00      
6 B1 1647 1647 70.19      
7 B1 885 885 128.31      
8 B2 2278 2278 120.87      
9 B2 763 763 96.90      

Unscaled Zero Point Vibrational Energy (zpe) 6000.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6000.0 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 MP3/6-311+G(3df,2p)
ABC
2.32526 1.91522 1.65584

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-311+G(3df,2p)

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
Si11.47801.47801.47801.4780
H21.47802.41362.41362.4136
H31.47802.41362.41362.4136
H41.47802.41362.41362.4136
H51.47802.41362.41362.4136

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