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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-330.513696
Energy at 298.15K-330.519663
HF Energy-330.272120
Nuclear repulsion energy62.549882
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 MP3/6-31G*
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 3107 2916 4.44      
2 A1 2281 2141 72.44      
3 A1 1377 1293 18.01      
4 A1 968 909 242.93      
5 A1 714 671 7.53      
6 A2 199 187 0.00      
7 E 3193 2997 8.74      
7 E 3193 2997 8.74      
8 E 2288 2147 176.07      
8 E 2288 2147 176.07      
9 E 1524 1430 4.52      
9 E 1524 1430 4.52      
10 E 981 921 58.47      
10 E 981 921 58.47      
11 E 932 875 65.76      
11 E 932 875 65.76      
12 E 535 502 11.53      
12 E 535 502 11.53      

Unscaled Zero Point Vibrational Energy (zpe) 13775.1 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 12929.3 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 MP3/6-31G*
ABC
1.86528 0.36081 0.36081

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.248
Si2 0.000 0.000 0.637
H3 0.000 -1.021 -1.640
H4 -0.884 0.511 -1.640
H5 0.884 0.511 -1.640
H6 0.000 1.395 1.162
H7 -1.208 -0.698 1.162
H8 1.208 -0.698 1.162

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.88471.09391.09391.09392.78392.78392.7839
Si21.88472.49562.49562.49561.49041.49041.4904
H31.09392.49561.76861.76863.69963.06813.0681
H41.09392.49561.76861.76863.06813.06813.6996
H51.09392.49561.76861.76863.06813.69963.0681
H62.78391.49043.69963.06813.06812.41652.4165
H72.78391.49043.06813.06813.69962.41652.4165
H82.78391.49043.06813.69963.06812.41652.4165

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 110.598 C1 Si2 H7 110.598
C1 Si2 H8 110.598 Si2 C1 H3 111.023
Si2 C1 H4 111.023 Si2 C1 H5 111.023
H3 C1 H4 107.876 H3 C1 H5 107.876
H4 C1 H5 107.876 H6 Si2 H7 108.321
H6 Si2 H8 108.321 H7 Si2 H8 108.321
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability