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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-330.640754
Energy at 298.15K 
HF Energy-330.322517
Nuclear repulsion energy62.855476
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/cc-pVTZ
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 3081 2926 2.50      
2 A1 2279 2164 64.53      
3 A1 1293 1228 14.89      
4 A1 971 922 237.10      
5 A1 714 678 12.65      
6 A2 208 197 0.00      
7 E 3179 3018 4.59      
7 E 3179 3018 4.59      
8 E 2280 2165 144.09      
8 E 2280 2165 144.09      
9 E 1477 1403 2.11      
9 E 1477 1403 2.11      
10 E 990 940 52.03      
10 E 990 940 52.03      
11 E 893 848 61.25      
11 E 893 848 61.25      
12 E 522 496 9.89      
12 E 522 496 9.89      
1 0     0.00      
1 0     0.00      
1 0.02     0.00      
1 0     0.40      
1 0 0 0 0.00      
1 0.14     0.00      
1 0     0.00      
1 0     0.00      
1 -0.01     0.00      
1 0     -0.15      
1 0 0i 0i 0.00      
1 -0.06     0.00      
1 0     0.00      
1 0     0.00      
1 0     0.00      
1 0     -0.05      
1 0 0i 0i 0.00      
1 -0.09     0.00      

Unscaled Zero Point Vibrational Energy (zpe) 13613.2 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 12925.7 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 MP2/cc-pVTZ
ABC
1.88494 0.36404 0.36404

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.243
Si2 0.000 0.000 0.635
H3 0.000 -1.018 -1.630
H4 -0.881 0.509 -1.630
H5 0.881 0.509 -1.630
H6 0.000 1.387 1.155
H7 -1.201 -0.693 1.155
H8 1.201 -0.693 1.155

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.87781.08851.08851.08852.77002.77002.7700
Si21.87782.48262.48262.48261.48091.48091.4809
H31.08852.48261.76241.76243.67893.04983.0498
H41.08852.48261.76241.76243.04983.04983.6789
H51.08852.48261.76241.76243.04983.67893.0498
H62.77001.48093.67893.04983.04982.40162.4016
H72.77001.48093.04983.04983.67892.40162.4016
H82.77001.48093.04983.67893.04982.40162.4016

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 110.563 C1 Si2 H7 110.563
C1 Si2 H8 110.563 Si2 C1 H3 110.808
Si2 C1 H4 110.808 Si2 C1 H5 110.808
H3 C1 H4 108.102 H3 C1 H5 108.102
H4 C1 H5 108.102 H6 Si2 H7 108.357
H6 Si2 H8 108.357 H7 Si2 H8 108.357
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability