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

using model chemistry: MP3=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 MP3=FULL/6-31G
 hartrees
Energy at 0K-346.401497
Energy at 298.15K 
HF Energy-346.211819
Nuclear repulsion energy63.250289
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 MP3=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' 3666 3666 11.94      
2 A' 2149 2149 106.34      
3 A' 2119 2119 232.49      
4 A' 1709 1709 42.68      
5 A' 989 989 277.39      
6 A' 909 909 153.20      
7 A' 823 823 35.43      
8 A' 701 701 69.88      
9 A' 492 492 396.53      
10 A" 3780 3780 20.86      
11 A" 2162 2162 200.70      
12 A" 986 986 0.68      
13 A" 980 980 174.15      
14 A" 634 634 26.43      
15 A" 23 23 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 11060.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11060.4 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 MP3=FULL/6-31G
ABC
2.24915 0.39854 0.38417

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 -0.596 0.000
N2 0.000 1.181 0.000
H3 1.372 -1.244 0.000
H4 -0.724 -1.070 1.239
H5 -0.724 -1.070 -1.239
H6 0.038 1.728 -0.846
H7 0.038 1.728 0.846

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.77661.51761.51151.51152.47332.4733
N21.77662.78622.66932.66931.00821.0082
H31.51762.78622.44122.44123.36613.3661
H41.51152.66932.44122.47893.57162.9262
H51.51152.66932.44122.47892.92623.5716
H62.47331.00823.36613.57162.92621.6918
H72.47331.00823.36612.92623.57161.6918

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 122.876 Si1 N2 H7 122.876
N2 Si1 H3 115.289 N2 Si1 H4 108.272
N2 Si1 H5 108.272 H3 Si1 H4 107.400
H3 Si1 H5 107.400 H4 Si1 H5 110.168
H6 N2 H7 114.074
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability