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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-330.639786
Energy at 298.15K-330.645753
HF Energy-330.321618
Nuclear repulsion energy62.986451
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/Def2TZVPP
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 3082 2933 2.37      
2 A1 2286 2175 65.14      
3 A1 1294 1232 16.67      
4 A1 974 926 240.94      
5 A1 716 681 12.88      
6 A2 210 200 0.00      
7 E 3179 3024 4.39      
7 E 3179 3024 4.39      
8 E 2285 2174 142.80      
8 E 2285 2174 142.80      
9 E 1476 1405 2.24      
9 E 1476 1405 2.24      
10 E 990 942 52.60      
10 E 990 942 52.60      
11 E 894 850 61.33      
11 E 894 850 61.33      
12 E 522 497 9.99      
12 E 522 497 9.99      

Unscaled Zero Point Vibrational Energy (zpe) 13626.8 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 12965.9 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/Def2TZVPP
ABC
1.88931 0.36592 0.36592

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.240
Si2 0.000 0.000 0.633
H3 0.000 -1.018 -1.626
H4 -0.881 0.509 -1.626
H5 0.881 0.509 -1.626
H6 0.000 1.384 1.150
H7 -1.198 -0.692 1.150
H8 1.198 -0.692 1.150

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.87281.08861.08861.08862.76182.76182.7618
Si21.87282.47772.47772.47771.47741.47741.4774
H31.08862.47771.76301.76303.67093.04143.0414
H41.08862.47771.76301.76303.04143.04143.6709
H51.08862.47771.76301.76303.04143.67093.0414
H62.76181.47743.67093.04143.04142.39692.3969
H72.76181.47743.04143.04143.67092.39692.3969
H82.76181.47743.04143.67093.04142.39692.3969

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 110.493 C1 Si2 H7 110.493
C1 Si2 H8 110.493 Si2 C1 H3 110.776
Si2 C1 H4 110.776 Si2 C1 H5 110.776
H3 C1 H4 108.135 H3 C1 H5 108.135
H4 C1 H5 108.135 H6 Si2 H7 108.430
H6 Si2 H8 108.430 H7 Si2 H8 108.430
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability