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

using model chemistry: CCSD(T)/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(T)/6-31G*
 hartrees
Energy at 0K-330.527903
Energy at 298.15K-330.522703
HF Energy-330.271839
Nuclear repulsion energy62.374487
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(T)/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 3054 2938        
2 A1 2245 2160        
3 A1 1363 1312        
4 A1 952 916        
5 A1 704 678        
6 A2 197 190        
7 E 3138 3019        
7 E 3137 3019        
8 E 2252 2166        
8 E 2252 2166        
9 E 1509 1452        
9 E 1509 1452        
10 E 964 928        
10 E 964 928        
11 E 921 886        
11 E 921 886        
12 E 527 507        
12 E 527 507        

Unscaled Zero Point Vibrational Energy (zpe) 13568.2 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 13054.0 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(T)/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.251
Si2 0.000 0.000 0.639
H3 0.000 -1.025 -1.645
H4 -0.887 0.512 -1.645
H5 0.887 0.512 -1.645
H6 0.000 1.399 1.164
H7 -1.212 -0.700 1.164
H8 1.212 -0.700 1.164

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.88951.09791.09791.09792.79102.79102.7910
Si21.88952.50332.50332.50331.49451.49451.4945
H31.09792.50331.77461.77463.71053.07693.0769
H41.09792.50331.77461.77463.07693.07693.7105
H51.09792.50331.77461.77463.07693.71053.0769
H62.79101.49453.71053.07693.07692.42312.4231
H72.79101.49453.07693.07693.71052.42312.4232
H82.79101.49453.07693.71053.07692.42312.4232

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 110.589 C1 Si2 H7 110.589
C1 Si2 H8 110.589 Si2 C1 H3 111.062
Si2 C1 H4 111.062 Si2 C1 H5 111.062
H3 C1 H4 107.835 H3 C1 H5 107.835
H4 C1 H5 107.835 H6 Si2 H7 108.331
H6 Si2 H8 108.331 H7 Si2 H8 108.331
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability