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

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-344.627718
Energy at 298.15K 
HF Energy-344.449694
Nuclear repulsion energy63.736115
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 CISD/3-21G
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' 3588 3377 14.28      
2 A' 2183 2055 79.06      
3 A' 2148 2022 218.33      
4 A' 1717 1616 36.32      
5 A' 1046 985 320.69      
6 A' 916 862 141.09      
7 A' 875 823 34.39      
8 A' 744 701 63.90      
9 A' 455 428 346.65      
10 A" 3688 3472 15.76      
11 A" 2178 2051 171.94      
12 A" 1016 956 46.13      
13 A" 976 919 143.13      
14 A" 662 624 28.40      
15 A" 67i 63i 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 11063.2 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 10413.7 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 CISD/3-21G
ABC
2.28353 0.40600 0.39150

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.000 -0.587 0.000
N2 -0.000 1.168 0.000
H3 1.350 -1.258 0.000
H4 -0.732 -1.067 1.223
H5 -0.732 -1.067 -1.223
H6 0.060 1.718 -0.846
H7 0.060 1.718 0.846

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.75541.50771.50381.50382.45682.4568
N21.75542.77692.65112.65111.01141.0114
H31.50772.77692.42182.42183.35293.3529
H41.50382.65112.42182.44643.55942.9203
H51.50382.65112.42182.44642.92033.5594
H62.45681.01143.35293.55942.92031.6929
H72.45681.01143.35292.92033.55941.6929

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 122.958 Si1 N2 H7 122.958
N2 Si1 H3 116.433 N2 Si1 H4 108.617
N2 Si1 H5 108.617 H3 Si1 H4 107.057
H3 Si1 H5 107.057 H4 Si1 H5 108.859
H6 N2 H7 113.643
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability