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

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-346.837625
Energy at 298.15K 
HF Energy-346.351000
Nuclear repulsion energy64.755600
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 CCSD(T)=FULL/aug-cc-pVTZ
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' 3612 3481        
2 A' 2251 2169        
3 A' 2202 2122        
4 A' 1605 1547        
5 A' 995 959        
6 A' 948 914        
7 A' 848 818        
8 A' 703 677        
9 A' 379 365        
10 A" 3685 3552        
11 A" 2252 2171        
12 A" 1005 969        
13 A" 923 890        
14 A" 630 607        
15 A" 168 162        

Unscaled Zero Point Vibrational Energy (zpe) 11103.4 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 10700.3 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 CCSD(T)=FULL/aug-cc-pVTZ
ABC
2.29994 0.42148 0.40752

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.018 -0.577 0.000
N2 -0.018 1.151 0.000
H3 1.322 -1.222 0.000
H4 -0.734 -1.029 1.215
H5 -0.734 -1.029 -1.215
H6 0.262 1.650 -0.826
H7 0.262 1.650 0.826

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.72821.48771.48041.48042.39212.3921
N21.72822.72572.59612.59611.00521.0052
H31.48772.72572.39592.39593.17133.1713
H41.48042.59612.39592.42953.51222.8846
H51.48042.59612.39592.42952.88463.5122
H62.39211.00523.17133.51222.88461.6524
H72.39211.00523.17132.88463.51221.6524

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 119.775 Si1 N2 H7 119.775
N2 Si1 H3 115.696 N2 Si1 H4 107.772
N2 Si1 H5 107.772 H3 Si1 H4 107.647
H3 Si1 H5 107.647 H4 Si1 H5 110.276
H6 N2 H7 110.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability