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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-330.525064
Energy at 298.15K-330.519857
HF Energy-330.271912
Nuclear repulsion energy62.410069
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 MP4/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3062 2923        
2 A1 2259 2157        
3 A1 1364 1302        
4 A1 957 914        
5 A1 706 674        
6 A2 199 190        
7 E 3150 3007        
7 E 3149 3007        
8 E 2267 2165        
8 E 2267 2165        
9 E 1511 1443        
9 E 1511 1443        
10 E 971 927        
10 E 971 927        
11 E 924 882        
11 E 924 882        
12 E 529 505        
12 E 528 505        

Unscaled Zero Point Vibrational Energy (zpe) 13624.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 13008.5 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 MP4/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.250
Si2 0.000 0.000 0.639
H3 0.000 -1.024 -1.644
H4 -0.887 0.512 -1.644
H5 0.887 0.512 -1.644
H6 0.000 1.398 1.164
H7 -1.210 -0.699 1.164
H8 1.210 -0.699 1.164

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.88871.09741.09741.09742.78942.78942.7894
Si21.88872.50222.50222.50221.49301.49301.4930
H31.09742.50221.77391.77393.70833.07543.0754
H41.09742.50221.77391.77393.07543.07543.7083
H51.09742.50221.77391.77393.07543.70833.0754
H62.78941.49303.70833.07543.07542.42062.4206
H72.78941.49303.07543.07543.70832.42062.4206
H82.78941.49303.07543.70833.07542.42062.4206

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 110.602 C1 Si2 H7 110.602
C1 Si2 H8 110.602 Si2 C1 H3 111.061
Si2 C1 H4 111.061 Si2 C1 H5 111.061
H3 C1 H4 107.835 H3 C1 H5 107.835
H4 C1 H5 107.835 H6 Si2 H7 108.318
H6 Si2 H8 108.318 H7 Si2 H8 108.318
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability