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

using model chemistry: QCISD(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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-330.528038
Energy at 298.15K-330.522831
HF Energy-330.271832
Nuclear repulsion energy62.369950
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)/6-31G*
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 3052 2928        
2 A1 2245 2153        
3 A1 1363 1307        
4 A1 951 912        
5 A1 704 675        
6 A2 197 189        
7 E 3136 3009        
7 E 3136 3009        
8 E 2251 2160        
8 E 2251 2160        
9 E 1509 1447        
9 E 1509 1447        
10 E 964 925        
10 E 964 925        
11 E 921 883        
11 E 921 883        
12 E 527 506        
12 E 527 505        

Unscaled Zero Point Vibrational Energy (zpe) 13563.7 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 13011.7 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)/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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 1.165
H7 -1.212 -0.700 1.165
H8 1.212 -0.700 1.165

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.88961.09801.09801.09802.79122.79122.7912
Si21.88962.50352.50352.50351.49451.49451.4945
H31.09802.50351.77481.77483.71073.07723.0772
H41.09802.50351.77481.77483.07723.07723.7107
H51.09802.50351.77481.77483.07723.71073.0772
H62.79121.49453.71073.07723.07722.42322.4232
H72.79121.49453.07723.07723.71072.42322.4232
H82.79121.49453.07723.71073.07722.42322.4232

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 110.592 C1 Si2 H7 110.592
C1 Si2 H8 110.592 Si2 C1 H3 111.063
Si2 C1 H4 111.063 Si2 C1 H5 111.063
H3 C1 H4 107.834 H3 C1 H5 107.834
H4 C1 H5 107.834 H6 Si2 H7 108.328
H6 Si2 H8 108.328 H7 Si2 H8 108.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability