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

using model chemistry: MP2/CEP-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/CEP-31G
 hartrees
Energy at 0K-12.796015
Energy at 298.15K-12.790761
HF Energy-12.657571
Nuclear repulsion energy21.971156
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/CEP-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 3035 2933 28.07      
2 A1 2129 2057 77.08      
3 A1 1378 1331 22.09      
4 A1 919 888 236.19      
5 A1 674 651 7.57      
6 A2 174 168 0.00      
7 E 3141 3036 32.35      
7 E 3141 3036 32.35      
8 E 2156 2084 216.19      
8 E 2156 2084 216.19      
9 E 1483 1433 8.12      
9 E 1483 1433 8.12      
10 E 952 920 28.38      
10 E 952 920 28.38      
11 E 933 901 95.69      
11 E 933 901 95.69      
12 E 523 505 17.22      
12 E 523 505 17.22      

Unscaled Zero Point Vibrational Energy (zpe) 13341.0 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 12891.4 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/CEP-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.279
Si2 0.000 0.000 0.654
H3 0.000 -1.038 -1.675
H4 -0.899 0.519 -1.675
H5 0.899 0.519 -1.675
H6 0.000 1.421 1.184
H7 -1.231 -0.710 1.184
H8 1.231 -0.710 1.184

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.93301.11091.11091.11092.84342.84342.8434
Si21.93302.54982.54982.54981.51651.51651.5165
H31.11092.54981.79771.79773.77083.12963.1296
H41.11092.54981.79771.79773.12963.12963.7708
H51.11092.54981.79771.79773.12963.77083.1296
H62.84341.51653.77083.12963.12962.46122.4612
H72.84341.51653.12963.12963.77082.46122.4612
H82.84341.51653.12963.77083.12962.46122.4612

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 110.449 C1 Si2 H7 110.449
C1 Si2 H8 110.449 Si2 C1 H3 110.885
Si2 C1 H4 110.885 Si2 C1 H5 110.885
H3 C1 H4 108.021 H3 C1 H5 108.021
H4 C1 H5 108.021 H6 Si2 H7 108.476
H6 Si2 H8 108.476 H7 Si2 H8 108.476
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability