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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/STO-3G
 hartrees
Energy at 0K-288.361937
Energy at 298.15K 
HF Energy-288.345928
Nuclear repulsion energy21.968755
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 B2PLYP=FULLultrafine/STO-3G
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 2738 2738 10.71      
2 A1 1956 1956 6.75      
3 A1 1137 1137 72.47      
4 A1 814 814 59.76      
5 A2 1025 1025 0.00      
6 B1 2005 2005 15.27      
7 B1 1018 1018 150.97      
8 B2 2772 2772 19.72      
9 B2 879 879 113.41      

Unscaled Zero Point Vibrational Energy (zpe) 7171.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7171.6 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 B2PLYP=FULLultrafine/STO-3G
ABC
2.45846 2.02492 1.75068

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.000 1.174 0.830
H3 0.000 -1.174 0.830
H4 -1.174 0.000 -0.830
H5 1.174 0.000 -0.830

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.43741.43741.43741.4374
H21.43742.34732.34732.3473
H31.43742.34732.34732.3473
H41.43742.34732.34732.3473
H51.43742.34732.34732.3473

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