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

using model chemistry: CCSD(T)/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)/aug-cc-pVTZ
 hartrees
Energy at 0K-346.753517
Energy at 298.15K 
HF Energy-346.350589
Nuclear repulsion energy64.507604
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)/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' 3565 3457        
2 A' 2245 2178        
3 A' 2199 2133        
4 A' 1597 1549        
5 A' 990 960        
6 A' 938 910        
7 A' 835 810        
8 A' 704 683        
9 A' 430 417        
10 A" 3656 3546        
11 A" 2250 2183        
12 A" 990 960        
13 A" 928 900        
14 A" 629 610        
15 A" 181 176        

Unscaled Zero Point Vibrational Energy (zpe) 11069.2 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 10736.0 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)/aug-cc-pVTZ
ABC
2.27798 0.41811 0.40455

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.022 -0.579 0.000
N2 -0.022 1.159 0.000
H3 1.321 -1.227 0.000
H4 -0.735 -1.029 1.220
H5 -0.735 -1.029 -1.220
H6 0.301 1.642 -0.826
H7 0.301 1.642 0.826

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.73791.49101.48341.48342.39172.3917
N21.73792.73772.60432.60431.00981.0098
H31.49102.73772.39962.39963.15493.1549
H41.48342.60432.39962.44063.52032.8918
H51.48342.60432.39962.44062.89183.5203
H62.39171.00983.15493.52032.89181.6512
H72.39171.00983.15492.89183.52031.6512

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 118.599 Si1 N2 H7 118.599
N2 Si1 H3 115.750 N2 Si1 H4 107.633
N2 Si1 H5 107.633 H3 Si1 H4 107.562
H3 Si1 H5 107.562 H4 Si1 H5 110.705
H6 N2 H7 109.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability