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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-330.555035
Energy at 298.15K-330.549829
HF Energy-330.283300
Nuclear repulsion energy62.909181
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/6-31+G**
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 3127 2937 6.41      
2 A1 2335 2193 78.42      
3 A1 1353 1271 20.85      
4 A1 994 933 283.21      
5 A1 718 674 10.66      
6 A2 207 194 0.00      
7 E 3231 3034 7.90      
7 E 3231 3034 7.90      
8 E 2339 2197 184.22      
8 E 2339 2197 184.22      
9 E 1503 1411 4.87      
9 E 1503 1411 4.87      
10 E 1009 948 69.26      
10 E 1009 948 69.26      
11 E 922 866 63.02      
11 E 922 866 63.02      
12 E 533 500 13.91      
12 E 533 500 13.91      

Unscaled Zero Point Vibrational Energy (zpe) 13903.2 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 13057.9 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=FULL/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.242
Si2 0.000 0.000 0.636
H3 0.000 -1.016 -1.632
H4 -0.880 0.508 -1.632
H5 0.880 0.508 -1.632
H6 0.000 1.383 1.150
H7 -1.197 -0.691 1.150
H8 1.197 -0.691 1.150

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.87831.08871.08871.08872.76362.76362.7636
Si21.87832.48552.48552.48551.47521.47521.4752
H31.08872.48551.76061.76063.67413.04683.0468
H41.08872.48551.76061.76063.04683.04683.6741
H51.08872.48551.76061.76063.04683.67413.0468
H62.76361.47523.67413.04683.04682.39462.3946
H72.76361.47523.04683.04683.67412.39462.3946
H82.76361.47523.04683.67413.04682.39462.3946

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 110.985
Si2 C1 H4 110.985 Si2 C1 H5 110.985
H3 C1 H4 107.916 H3 C1 H5 107.916
H4 C1 H5 107.916 H6 Si2 H7 108.508
H6 Si2 H8 108.508 H7 Si2 H8 108.508
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability