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

using model chemistry: MP3=FULL/aug-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 MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-291.400035
Energy at 298.15K-291.400206
HF Energy-291.243246
Nuclear repulsion energy21.241933
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=FULL/aug-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 2276 2276 62.86      
2 A1 1627 1627 33.75      
3 A1 956 956 66.21      
4 A1 688 688 45.78      
5 A2 852 852 0.00      
6 B1 1648 1648 70.72      
7 B1 871 871 127.51      
8 B2 2281 2281 122.82      
9 B2 751 751 96.14      

Unscaled Zero Point Vibrational Energy (zpe) 5975.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5975.2 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 MP3=FULL/aug-cc-pVDZ
ABC
2.29848 1.89315 1.63676

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-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 0.858
H3 0.000 -1.214 0.858
H4 -1.214 0.000 -0.858
H5 1.214 0.000 -0.858

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.48661.48661.48661.4866
H21.48662.42762.42762.4276
H31.48662.42762.42762.4276
H41.48662.42762.42762.4276
H51.48662.42762.42762.4276

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