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

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 1A1
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-330.592121
Energy at 298.15K-330.598064
Nuclear repulsion energy62.216349
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 CCD/cc-pVDZ
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 3070 2938 6.97      
2 A1 2245 2148 61.56      
3 A1 1299 1242 7.94      
4 A1 958 917 237.91      
5 A1 699 669 10.89      
6 A2 205 196 0.00      
7 E 3166 3029 7.95      
7 E 3166 3029 7.95      
8 E 2249 2151 136.29      
8 E 2249 2151 136.29      
9 E 1466 1402 2.17      
9 E 1466 1402 2.17      
10 E 973 931 50.99      
10 E 973 931 50.99      
11 E 895 856 63.27      
11 E 895 856 63.27      
12 E 520 497 10.81      
12 E 520 497 10.81      

Unscaled Zero Point Vibrational Energy (zpe) 13506.8 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12921.9 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 CCD/cc-pVDZ
ABC
1.84738 0.35683 0.35683

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.255
Si2 0.000 0.000 0.641
H3 0.000 -1.033 -1.647
H4 -0.894 0.516 -1.647
H5 0.894 0.516 -1.647
H6 0.000 1.397 1.166
H7 -1.210 -0.699 1.166
H8 1.210 -0.699 1.166

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.89641.10471.10471.10472.79532.79532.7953
Si21.89642.51082.51082.51081.49241.49241.4924
H31.10472.51081.78861.78863.71743.08073.0807
H41.10472.51081.78861.78863.08073.08073.7174
H51.10472.51081.78861.78863.08073.71743.0807
H62.79531.49243.71743.08073.08072.41972.4197
H72.79531.49243.08073.08073.71742.41972.4197
H82.79531.49243.08073.71743.08072.41972.4197

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 110.589 C1 Si2 H7 110.589
C1 Si2 H8 110.589 Si2 C1 H3 110.799
Si2 C1 H4 110.799 Si2 C1 H5 110.799
H3 C1 H4 108.111 H3 C1 H5 108.111
H4 C1 H5 108.111 H6 Si2 H7 108.330
H6 Si2 H8 108.330 H7 Si2 H8 108.330
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability