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

using model chemistry: CCSD(T)=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-346.917767
Energy at 298.15K 
HF Energy-346.350513
Nuclear repulsion energy64.879653
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/Def2TZVPP
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' 3581 3581        
2 A' 2266 2266        
3 A' 2217 2217        
4 A' 1600 1600        
5 A' 1007 1007        
6 A' 949 949        
7 A' 851 851        
8 A' 720 720        
9 A' 429 429        
10 A" 3672 3672        
11 A" 2269 2269        
12 A" 1006 1006        
13 A" 932 932        
14 A" 636 636        
15 A" 187 187        

Unscaled Zero Point Vibrational Energy (zpe) 11160.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11160.6 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/Def2TZVPP
ABC
2.30147 0.42357 0.40970

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.021 -0.575 0.000
N2 -0.021 1.150 0.000
H3 1.313 -1.224 0.000
H4 -0.732 -1.025 1.214
H5 -0.732 -1.025 -1.214
H6 0.298 1.634 -0.824
H7 0.298 1.634 0.824

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.72531.48431.47651.47652.37882.3788
N21.72532.72422.59032.59031.00701.0070
H31.48432.72422.38632.38633.14313.1431
H41.47652.59032.38632.42723.50422.8778
H51.47652.59032.38632.42722.87783.5042
H62.37881.00703.14313.50422.87781.6472
H72.37881.00703.14312.87783.50421.6472

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 118.689 Si1 N2 H7 118.689
N2 Si1 H3 115.955 N2 Si1 H4 107.746
N2 Si1 H5 107.746 H3 Si1 H4 107.407
H3 Si1 H5 107.407 H4 Si1 H5 110.567
H6 N2 H7 109.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability