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All results from a given calculation for SiH3 (Silyl radical)

using model chemistry: MP3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-290.740483
Energy at 298.15K-290.742537
HF Energy-290.625052
Nuclear repulsion energy15.572572
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/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 2242 2125 4.97      
2 A1 788 747 79.75      
3 E 2278 2159 111.83      
3 E 2278 2159 111.83      
4 E 948 898 68.31      
4 E 948 898 68.31      

Unscaled Zero Point Vibrational Energy (zpe) 4740.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 4493.2 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/cc-pVDZ
ABC
4.68124 4.68124 2.77094

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.080
H2 0.000 1.419 -0.373
H3 1.228 -0.709 -0.373
H4 -1.228 -0.709 -0.373

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.48901.48901.4890
H21.48902.45692.4569
H31.48902.45692.4569
H41.48902.45692.4569

picture of Silyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 111.182 H2 Si1 H4 111.182
H3 Si1 H4 111.182
Electronic energy levels
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