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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-330.560883
Energy at 298.15K-330.555662
HF Energy-330.291237
Nuclear repulsion energy62.422006
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-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 3096 2942 4.13      
2 A1 2281 2168 62.90      
3 A1 1287 1223 11.29      
4 A1 966 918 241.01      
5 A1 709 674 11.42      
6 A2 213 203 0.00      
7 E 3204 3045 4.48      
7 E 3204 3045 4.48      
8 E 2285 2172 140.75      
8 E 2285 2172 140.75      
9 E 1463 1391 2.50      
9 E 1463 1391 2.50      
10 E 985 936 51.48      
10 E 985 936 51.48      
11 E 895 850 66.82      
11 E 895 850 66.82      
12 E 519 493 9.60      
12 E 519 493 9.60      

Unscaled Zero Point Vibrational Energy (zpe) 13626.5 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 12950.6 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-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.250
Si2 0.000 0.000 0.638
H3 0.000 -1.030 -1.640
H4 -0.892 0.515 -1.640
H5 0.892 0.515 -1.640
H6 0.000 1.395 1.161
H7 -1.208 -0.697 1.161
H8 1.208 -0.697 1.161

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.88841.10151.10151.10152.78592.78592.7859
Si21.88842.50062.50062.50061.48971.48971.4897
H31.10152.50061.78411.78413.70543.06923.0692
H41.10152.50061.78411.78413.06923.06923.7054
H51.10152.50061.78411.78413.06923.70543.0692
H62.78591.48973.70543.06923.06922.41602.4160
H72.78591.48973.06923.06923.70542.41602.4160
H82.78591.48973.06923.70543.06922.41602.4160

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 110.558 C1 Si2 H7 110.558
C1 Si2 H8 110.558 Si2 C1 H3 110.749
Si2 C1 H4 110.749 Si2 C1 H5 110.749
H3 C1 H4 108.164 H3 C1 H5 108.164
H4 C1 H5 108.164 H6 Si2 H7 108.363
H6 Si2 H8 108.363 H7 Si2 H8 108.363
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability