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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-330.533850
Energy at 298.15K-330.528639
HF Energy-330.281841
Nuclear repulsion energy62.826103
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
4/u)
Dep P Dep U
1 A1 3137 2938 3.27      
2 A1 2323 2175 75.54      
3 A1 1363 1276 15.71      
4 A1 994 931 272.51      
5 A1 716 671 9.36      
6 A2 205 192 0.00      
7 E 3239 3033 7.84      
7 E 3239 3033 7.84      
8 E 2327 2179 185.80      
8 E 2327 2179 185.80      
9 E 1520 1424 2.59      
9 E 1520 1424 2.59      
10 E 1009 945 69.62      
10 E 1009 945 69.62      
11 E 928 869 65.36      
11 E 928 869 65.36      
12 E 534 500 11.74      
12 E 534 500 11.74      

Unscaled Zero Point Vibrational Energy (zpe) 13925.2 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 13040.9 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 -1.245
Si2 0.000 0.000 0.637
H3 0.000 -1.016 -1.635
H4 -0.880 0.508 -1.635
H5 0.880 0.508 -1.635
H6 0.000 1.383 1.154
H7 -1.198 -0.692 1.154
H8 1.198 -0.692 1.154

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.88151.08881.08881.08882.76942.76942.7694
Si21.88152.48892.48892.48891.47701.47701.4770
H31.08882.48891.76051.76053.67973.05333.0533
H41.08882.48891.76051.76053.05333.05333.6797
H51.08882.48891.76051.76053.05333.67973.0533
H62.76941.47703.67973.05333.05332.39592.3959
H72.76941.47703.05333.05333.67972.39592.3959
H82.76941.47703.05333.67973.05332.39592.3959

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 110.517 C1 Si2 H7 110.517
C1 Si2 H8 110.517 Si2 C1 H3 111.014
Si2 C1 H4 111.014 Si2 C1 H5 111.014
H3 C1 H4 107.885 H3 C1 H5 107.885
H4 C1 H5 107.885 H6 Si2 H7 108.406
H6 Si2 H8 108.406 H7 Si2 H8 108.406
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability