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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-330.667185
Energy at 298.15K-330.661969
HF Energy-330.298797
Nuclear repulsion energy62.814167
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=FULL/6-311G*
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 3085 2922 4.47      
2 A1 2271 2151 68.91      
3 A1 1355 1283 26.98      
4 A1 978 927 266.51      
5 A1 722 684 10.47      
6 A2 190 180 0.00      
7 E 3178 3010 6.89      
7 E 3178 3010 6.89      
8 E 2269 2149 153.73      
8 E 2269 2149 153.73      
9 E 1509 1429 6.98      
9 E 1509 1429 6.98      
10 E 991 938 63.12      
10 E 991 938 63.12      
11 E 922 874 72.49      
11 E 922 874 72.49      
12 E 534 506 12.31      
12 E 534 506 12.31      

Unscaled Zero Point Vibrational Energy (zpe) 13703.8 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 12978.8 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=FULL/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.240
Si2 0.000 0.000 0.635
H3 0.000 -1.018 -1.636
H4 -0.881 0.509 -1.636
H5 0.881 0.509 -1.636
H6 0.000 1.389 1.153
H7 -1.203 -0.695 1.153
H8 1.203 -0.695 1.153

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.87541.09211.09211.09212.76772.76772.7677
Si21.87542.48892.48892.48891.48281.48281.4828
H31.09212.48891.76291.76293.68463.05523.0552
H41.09212.48891.76291.76293.05523.05523.6846
H51.09212.48891.76291.76293.05523.68463.0552
H62.76771.48283.68463.05523.05522.40632.4063
H72.76771.48283.05523.05523.68462.40632.4063
H82.76771.48283.05523.68463.05522.40632.4063

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 110.462 C1 Si2 H7 110.462
C1 Si2 H8 110.462 Si2 C1 H3 111.255
Si2 C1 H4 111.255 Si2 C1 H5 111.255
H3 C1 H4 107.630 H3 C1 H5 107.630
H4 C1 H5 107.630 H6 Si2 H7 108.463
H6 Si2 H8 108.463 H7 Si2 H8 108.463
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability