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All results from a given calculation for SiH3NH2 (Silane, amino)

using model chemistry: QCISD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/6-311G*
 hartrees
Energy at 0K-346.613586
Energy at 298.15K 
HF Energy-346.319079
Nuclear repulsion energy64.560059
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 QCISD(T)/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3597 3463        
2 A' 2211 2129        
3 A' 2159 2079        
4 A' 1677 1615        
5 A' 1012 975        
6 A' 925 890        
7 A' 857 825        
8 A' 717 690        
9 A' 395 380        
10 A" 3689 3552        
11 A" 2214 2132        
12 A" 994 957        
13 A" 957 921        
14 A" 651 627        
15 A" 153 147        

Unscaled Zero Point Vibrational Energy (zpe) 11103.7 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 10690.7 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 QCISD(T)/6-311G*
ABC
2.28963 0.41965 0.40501

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.015 -0.577 0.000
N2 -0.015 1.152 0.000
H3 1.322 -1.249 0.000
H4 -0.734 -1.030 1.223
H5 -0.734 -1.030 -1.223
H6 0.235 1.666 -0.832
H7 0.235 1.666 0.832

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.72901.49701.48871.48872.40552.4055
N21.72902.74842.60202.60201.00931.0093
H31.49702.74842.40252.40253.22073.2207
H41.48872.60202.40252.44523.52502.8910
H51.48872.60202.40252.44522.89103.5250
H62.40551.00933.22073.52502.89101.6636
H72.40551.00933.22072.89103.52501.6636

picture of Silane, amino state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 N2 H6 120.626 Si1 N2 H7 120.626
N2 Si1 H3 116.667 N2 Si1 H4 107.695
N2 Si1 H5 107.695 H3 Si1 H4 107.162
H3 Si1 H5 107.162 H4 Si1 H5 110.424
H6 N2 H7 110.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability