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

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-330.716806
Energy at 298.15K-330.722813
HF Energy-330.322470
Nuclear repulsion energy63.096404
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=FULL/cc-pVTZ
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 3100 2943 2.17      
2 A1 2289 2173 64.83      
3 A1 1301 1235 16.49      
4 A1 971 922 235.90      
5 A1 722 686 12.38      
6 A2 225 213 0.00      
7 E 3181 3020 4.04      
7 E 3181 3020 4.04      
8 E 2293 2177 144.16      
8 E 2293 2177 144.16      
9 E 1489 1413 2.26      
9 E 1489 1413 2.26      
10 E 998 947 49.35      
10 E 998 947 49.35      
11 E 896 851 63.90      
11 E 896 851 63.90      
12 E 523 496 10.06      
12 E 523 496 10.06      

Unscaled Zero Point Vibrational Energy (zpe) 13682.7 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 12990.4 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=FULL/cc-pVTZ
ABC
1.89576 0.36721 0.36721

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.238
Si2 0.000 0.000 0.632
H3 0.000 -1.015 -1.622
H4 -0.879 0.507 -1.622
H5 0.879 0.507 -1.622
H6 0.000 1.383 1.149
H7 -1.197 -0.691 1.149
H8 1.197 -0.691 1.149

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.86921.08511.08511.08512.75832.75832.7583
Si21.86922.47132.47132.47131.47631.47631.4763
H31.08512.47131.75771.75773.66413.03583.0358
H41.08512.47131.75771.75773.03583.03583.6641
H51.08512.47131.75771.75773.03583.66413.0358
H62.75831.47633.66413.03583.03582.39482.3948
H72.75831.47633.03583.03583.66412.39482.3948
H82.75831.47633.03583.66413.03582.39482.3948

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 110.521 C1 Si2 H7 110.521
C1 Si2 H8 110.521 Si2 C1 H3 110.731
Si2 C1 H4 110.731 Si2 C1 H5 110.731
H3 C1 H4 108.182 H3 C1 H5 108.182
H4 C1 H5 108.182 H6 Si2 H7 108.401
H6 Si2 H8 108.401 H7 Si2 H8 108.401
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability