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

using model chemistry: QCISD(T)/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 QCISD(T)/6-311G*
 hartrees
Energy at 0K-330.569008
Energy at 298.15K-330.563774
HF Energy-330.298457
Nuclear repulsion energy62.505562
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 QCISD(T)/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 3021 2908        
2 A1 2201 2119        
3 A1 1345 1295        
4 A1 946 911        
5 A1 708 681        
6 A2 182 175        
7 E 3101 2986        
7 E 3101 2986        
8 E 2201 2119        
8 E 2201 2119        
9 E 1492 1436        
9 E 1491 1436        
10 E 957 922        
10 E 957 922        
11 E 909 875        
11 E 909 875        
12 E 525 505        
12 E 524 505        

Unscaled Zero Point Vibrational Energy (zpe) 13385.0 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 12887.1 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 QCISD(T)/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/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 -1.023 -1.644
H4 -0.886 0.511 -1.644
H5 0.886 0.511 -1.644
H6 0.000 1.397 1.159
H7 -1.210 -0.699 1.159
H8 1.210 -0.699 1.159

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.88401.09751.09751.09752.78152.78152.7815
Si21.88402.50092.50092.50091.49111.49111.4911
H31.09752.50091.77151.77153.70333.07053.0705
H41.09752.50091.77151.77153.07053.07053.7033
H51.09752.50091.77151.77153.07053.70333.0705
H62.78151.49113.70333.07053.07052.41972.4197
H72.78151.49113.07053.07053.70332.41972.4197
H82.78151.49113.07053.70333.07052.41972.4197

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 110.459 C1 Si2 H7 110.459
C1 Si2 H8 110.459 Si2 C1 H3 111.273
Si2 C1 H4 111.273 Si2 C1 H5 111.273
H3 C1 H4 107.611 H3 C1 H5 107.611
H4 C1 H5 107.611 H6 Si2 H7 108.465
H6 Si2 H8 108.465 H7 Si2 H8 108.465
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability