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All results from a given calculation for CH3SiH3 (methyl silane)

using model chemistry: MP4/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 1A1
Energy calculated at MP4/6-311G*
 hartrees
Energy at 0K-330.565916
Energy at 298.15K-330.560682
HF Energy-330.298530
Nuclear repulsion energy62.544110
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 MP4/6-311G*
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 3028 2904        
2 A1 2217 2126        
3 A1 1345 1290        
4 A1 952 913        
5 A1 710 680        
6 A2 183 176        
7 E 3113 2986        
7 E 3113 2985        
8 E 2218 2127        
8 E 2218 2127        
9 E 1493 1432        
9 E 1493 1432        
10 E 965 925        
10 E 964 925        
11 E 912 874        
11 E 911 874        
12 E 526 504        
12 E 526 504        

Unscaled Zero Point Vibrational Energy (zpe) 13443.0 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 12891.9 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 MP4/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.246
Si2 0.000 0.000 0.638
H3 0.000 -1.022 -1.644
H4 -0.885 0.511 -1.644
H5 0.885 0.511 -1.644
H6 0.000 1.395 1.159
H7 -1.208 -0.698 1.159
H8 1.208 -0.698 1.159

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.88331.09701.09701.09702.77962.77962.7796
Si21.88332.49992.49992.49991.48921.48921.4892
H31.09702.49991.77061.77063.70083.06883.0688
H41.09702.49991.77061.77063.06883.06883.7008
H51.09702.49991.77061.77063.06883.70083.0688
H62.77961.48923.70083.06883.06882.41662.4166
H72.77961.48923.06883.06883.70082.41662.4166
H82.77961.48923.06883.70083.06882.41662.4166

picture of methyl silane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H6 110.467 C1 Si2 H7 110.467
C1 Si2 H8 110.467 Si2 C1 H3 111.277
Si2 C1 H4 111.277 Si2 C1 H5 111.277
H3 C1 H4 107.607 H3 C1 H5 107.607
H4 C1 H5 107.607 H6 Si2 H7 108.457
H6 Si2 H8 108.457 H7 Si2 H8 108.457
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability