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

using model chemistry: CCSD(T)=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-346.577908
Energy at 298.15K 
HF Energy-346.282850
Nuclear repulsion energy64.286713
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/6-31G*
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' 3554 3449        
2 A' 2262 2195        
3 A' 2210 2145        
4 A' 1656 1608        
5 A' 1015 985        
6 A' 934 907        
7 A' 844 819        
8 A' 719 698        
9 A' 463 450        
10 A" 3649 3542        
11 A" 2271 2204        
12 A" 1002 973        
13 A" 960 932        
14 A" 648 629        
15 A" 196 190        

Unscaled Zero Point Vibrational Energy (zpe) 11191.3 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 10863.4 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/6-31G*
ABC
2.25821 0.41607 0.40239

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.021 -0.579 0.000
N2 -0.021 1.161 0.000
H3 1.319 -1.254 0.000
H4 -0.742 -1.028 1.225
H5 -0.742 -1.028 -1.225
H6 0.304 1.646 -0.832
H7 0.304 1.646 0.832

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.74061.50071.49111.49112.39772.3977
N21.74062.76242.61092.61091.01621.0162
H31.50072.76242.40892.40893.18333.1833
H41.49112.61092.40892.45043.53252.8984
H51.49112.61092.40892.45042.89843.5325
H62.39771.01623.18333.53252.89841.6643
H72.39771.01623.18332.89843.53251.6643

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 118.471 Si1 N2 H7 118.471
N2 Si1 H3 116.724 N2 Si1 H4 107.532
N2 Si1 H5 107.532 H3 Si1 H4 107.258
H3 Si1 H5 107.258 H4 Si1 H5 110.508
H6 N2 H7 109.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability