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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-330.485230
Energy at 298.15K-330.491213
HF Energy-330.272220
Nuclear repulsion energy62.622334
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 MP2/6-31G*
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 3114 2936 2.82      
2 A1 2305 2174 76.03      
3 A1 1375 1297 19.64      
4 A1 981 925 257.17      
5 A1 716 675 8.34      
6 A2 202 191 0.00      
7 E 3209 3026 6.57      
7 E 3209 3026 6.57      
8 E 2311 2179 188.91      
8 E 2311 2179 188.91      
9 E 1528 1441 4.21      
9 E 1528 1441 4.21      
10 E 995 938 64.37      
10 E 995 938 64.37      
11 E 934 881 67.74      
11 E 934 881 67.74      
12 E 535 505 11.31      
12 E 535 505 11.31      

Unscaled Zero Point Vibrational Energy (zpe) 13858.6 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 13068.6 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 MP2/6-31G*
ABC
1.87145 0.36145 0.36145

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.247
Si2 0.000 0.000 0.637
H3 0.000 -1.021 -1.638
H4 -0.884 0.510 -1.638
H5 0.884 0.510 -1.638
H6 0.000 1.394 1.159
H7 -1.207 -0.697 1.159
H8 1.207 -0.697 1.159

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.88371.09341.09341.09342.78052.78042.7804
Si21.88372.49362.49362.49361.48821.48821.4882
H31.09342.49361.76841.76843.69533.06383.0638
H41.09342.49361.76841.76843.06383.06383.6953
H51.09342.49361.76841.76843.06383.69533.0638
H62.78051.48823.69533.06383.06382.41372.4137
H72.78041.48823.06383.06383.69532.41372.4137
H82.78041.48823.06383.69533.06382.41372.4137

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 110.548 C1 Si2 H7 110.548
C1 Si2 H8 110.548 Si2 C1 H3 110.973
Si2 C1 H4 110.973 Si2 C1 H5 110.973
H3 C1 H4 107.928 H3 C1 H5 107.928
H4 C1 H5 107.928 H6 Si2 H7 108.373
H6 Si2 H8 108.373 H7 Si2 H8 108.373
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability