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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-330.360628
Energy at 298.15K-330.355398
HF Energy-330.208466
Nuclear repulsion energy61.545568
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
(Å4/u)
Dep P Dep U
1 A1 3072 2940 9.57      
2 A1 2171 2077 79.79      
3 A1 1403 1343 12.29      
4 A1 933 892 256.27      
5 A1 678 649 5.42      
6 A2 183 175 0.00      
7 E 3167 3030 12.66      
7 E 3167 3030 12.66      
8 E 2182 2087 202.89      
8 E 2182 2087 202.89      
9 E 1532 1466 5.73      
9 E 1532 1466 5.73      
10 E 964 922 13.44      
10 E 964 922 13.44      
11 E 955 914 112.69      
11 E 955 914 112.69      
12 E 530 507 18.61      
12 E 530 507 18.61      

Unscaled Zero Point Vibrational Energy (zpe) 13549.1 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 12963.8 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 MP2/6-31G
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 -1.278
Si2 0.000 0.000 0.652
H3 0.000 -1.027 -1.667
H4 -0.890 0.514 -1.667
H5 0.890 0.514 -1.667
H6 0.000 1.413 1.180
H7 -1.224 -0.706 1.180
H8 1.224 -0.706 1.180

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.93011.09811.09811.09812.83562.83562.8356
Si21.93012.53582.53582.53581.50851.50851.5085
H31.09812.53581.77901.77903.74953.11533.1153
H41.09812.53581.77901.77903.11533.11533.7495
H51.09812.53581.77901.77903.11533.74953.1153
H62.83561.50853.74953.11533.11532.44722.4472
H72.83561.50853.11533.11533.74952.44722.4472
H82.83561.50853.11533.74953.11532.44722.4472

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 110.505 C1 Si2 H7 110.505
C1 Si2 H8 110.505 Si2 C1 H3 110.714
Si2 C1 H4 110.714 Si2 C1 H5 110.714
H3 C1 H4 108.200 H3 C1 H5 108.200
H4 C1 H5 108.200 H6 Si2 H7 108.418
H6 Si2 H8 108.418 H7 Si2 H8 108.418
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability