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

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-346.925339
Energy at 298.15K 
HF Energy-346.348030
Nuclear repulsion energy64.892815
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)=FULL/6-311+G(3df,2p)
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' 3602 3602        
2 A' 2247 2247        
3 A' 2200 2200        
4 A' 1598 1598        
5 A' 1002 1002        
6 A' 945 945        
7 A' 852 852        
8 A' 711 711        
9 A' 385 385        
10 A" 3694 3694        
11 A" 2251 2251        
12 A" 1001 1001        
13 A" 918 918        
14 A" 630 630        
15 A" 179 179        

Unscaled Zero Point Vibrational Energy (zpe) 11106.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11106.9 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 QCISD(T)=FULL/6-311+G(3df,2p)
ABC
2.30526 0.42421 0.40968

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.018 -0.575 0.000
N2 -0.018 1.146 0.000
H3 1.319 -1.223 0.000
H4 -0.728 -1.025 1.216
H5 -0.728 -1.025 -1.216
H6 0.259 1.650 -0.827
H7 0.259 1.650 0.827

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.72151.48581.47851.47852.39012.3901
N21.72152.72072.58832.58831.00741.0074
H31.48582.72072.38922.38923.17203.1720
H41.47852.58832.38922.43283.50822.8781
H51.47852.58832.38922.43282.87813.5082
H62.39011.00743.17203.50822.87811.6543
H72.39011.00743.17202.87813.50821.6543

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 119.997 Si1 N2 H7 119.997
N2 Si1 H3 115.858 N2 Si1 H4 107.723
N2 Si1 H5 107.723 H3 Si1 H4 107.412
H3 Si1 H5 107.412 H4 Si1 H5 110.715
H6 N2 H7 110.381
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability