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

using model chemistry: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-330.620560
Energy at 298.15K-330.626519
Nuclear repulsion energy62.725200
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 QCISD/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3137 2993 12.16      
2 A' 3055 2914 7.13      
3 A' 2285 2180 68.08      
4 A' 2283 2178 150.02      
5 A' 1481 1413 3.20      
6 A' 1331 1270 14.98      
7 A' 994 949 70.08      
8 A' 980 935 278.93      
9 A' 908 866 60.71      
10 A' 712 679 9.77      
11 A' 523 499 14.02      
12 A" 3137 2993 12.16      
13 A" 2283 2178 150.03      
14 A" 1481 1413 3.20      
15 A" 994 949 70.08      
16 A" 908 866 60.71      
17 A" 523 499 14.02      
18 A" 192 183 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 13603.1 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 12978.7 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 QCISD/6-311G**
ABC
1.87730 0.36264 0.36264

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 -1.244 0.000
Si2 0.000 0.637 0.000
H3 1.023 -1.636 0.000
H4 -0.512 -1.636 0.886
H5 -0.512 -1.636 -0.886
H6 -1.387 1.153 0.000
H7 0.693 1.153 1.201
H8 0.693 1.153 -1.201

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.88111.09581.09581.09582.76952.76952.7695
Si21.88112.49282.49282.49281.47971.47971.4797
H31.09582.49281.77231.77233.68633.05483.0548
H41.09582.49281.77231.77233.05483.05483.6863
H51.09582.49281.77231.77233.05483.68633.0548
H62.76951.47973.68633.05483.05482.40192.4019
H72.76951.47973.05483.05483.68632.40192.4019
H82.76951.47973.05483.68633.05482.40192.4019

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 110.418 C1 Si2 H7 110.418
C1 Si2 H8 110.418 Si2 C1 H3 110.965
Si2 C1 H4 110.965 Si2 C1 H5 110.965
H3 C1 H4 107.937 H3 C1 H5 107.937
H4 C1 H5 107.937 H6 Si2 H7 108.508
H6 Si2 H8 108.508 H7 Si2 H8 108.508
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability