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

using model chemistry: CCSD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 1A1
Energy calculated at CCSD/6-31G*
 hartrees
Energy at 0K-330.522006
Energy at 298.15K-330.516773
HF Energy-330.271940
Nuclear repulsion energy62.432734
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 CCSD/6-31G*
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 3071 2900        
2 A1 2255 2130        
3 A1 1372 1295        
4 A1 957 904        
5 A1 709 669        
6 A2 196 185        
7 E 3154 2979        
7 E 3154 2979        
8 E 2260 2134        
8 E 2260 2134        
9 E 1516 1431        
9 E 1516 1431        
10 E 969 915        
10 E 969 915        
11 E 925 874        
11 E 925 874        
12 E 531 502        
12 E 531 502        

Unscaled Zero Point Vibrational Energy (zpe) 13635.7 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 12876.2 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 CCSD/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.249
Si2 0.000 0.000 0.638
H3 0.000 -1.023 -1.644
H4 -0.886 0.512 -1.644
H5 0.886 0.512 -1.644
H6 0.000 1.398 1.163
H7 -1.211 -0.699 1.163
H8 1.211 -0.699 1.163

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.88771.09661.09661.09662.78852.78852.7885
Si21.88772.50112.50112.50111.49341.49341.4934
H31.09662.50111.77211.77213.70713.07443.0744
H41.09662.50111.77211.77213.07443.07443.7071
H51.09662.50111.77211.77213.07443.70713.0744
H62.78851.49343.70713.07443.07442.42142.4214
H72.78851.49343.07443.07443.70712.42142.4214
H82.78851.49343.07443.70713.07442.42142.4214

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 110.585 C1 Si2 H7 110.585
C1 Si2 H8 110.585 Si2 C1 H3 111.090
Si2 C1 H4 111.090 Si2 C1 H5 111.090
H3 C1 H4 107.805 H3 C1 H5 107.805
H4 C1 H5 107.805 H6 Si2 H7 108.335
H6 Si2 H8 108.335 H7 Si2 H8 108.335
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability