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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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/3-21G
 hartrees
Energy at 0K-290.164957
Energy at 298.15K 
HF Energy-290.141535
Nuclear repulsion energy21.133797
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/3-21G
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 2220 2220 66.18      
2 A1 1587 1587 34.62      
3 A1 944 944 61.66      
4 A1 676 676 49.84      
5 A2 851 851 0.00      
6 B1 1608 1608 72.61      
7 B1 847 847 127.14      
8 B2 2226 2226 129.29      
9 B2 730 730 95.51      

Unscaled Zero Point Vibrational Energy (zpe) 5844.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5844.4 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/3-21G
ABC
2.27514 1.87393 1.62014

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.000 1.220 0.863
H3 0.000 -1.220 0.863
H4 -1.220 0.000 -0.863
H5 1.220 0.000 -0.863

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.49421.49421.49421.4942
H21.49422.44002.44002.4400
H31.49422.44002.44002.4400
H41.49422.44002.44002.4400
H51.49422.44002.44002.4400

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