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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-291.407894
Energy at 298.15K-291.408094
HF Energy-291.237966
Nuclear repulsion energy21.432439
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/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 2322 2322 53.32      
2 A1 1660 1660 29.06      
3 A1 983 983 62.21      
4 A1 707 707 42.15      
5 A2 874 874 0.00      
6 B1 1682 1682 61.07      
7 B1 897 897 118.73      
8 B2 2327 2327 103.98      
9 B2 774 774 89.71      

Unscaled Zero Point Vibrational Energy (zpe) 6113.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6113.3 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/6-31G(2df,p)
ABC
2.33989 1.92727 1.66626

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/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 1.203 0.851
H3 0.000 -1.203 0.851
H4 -1.203 0.000 -0.851
H5 1.203 0.000 -0.851

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.47341.47341.47341.4734
H21.47342.40602.40602.4060
H31.47342.40602.40602.4060
H41.47342.40602.40602.4060
H51.47342.40602.40602.4060

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