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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-346.535559
Energy at 298.15K 
HF Energy-346.283524
Nuclear repulsion energy64.545457
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 CID/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' 3653 3374 19.53      
2 A' 2317 2140 97.30      
3 A' 2270 2096 232.20      
4 A' 1685 1556 53.66      
5 A' 1041 962 279.50      
6 A' 964 890 135.12      
7 A' 860 795 29.67      
8 A' 739 683 83.03      
9 A' 437 404 264.77      
10 A" 3747 3461 22.06      
11 A" 2322 2145 202.08      
12 A" 1030 951 92.63      
13 A" 971 897 68.42      
14 A" 657 606 34.80      
15 A" 187 172 15.39      

Unscaled Zero Point Vibrational Energy (zpe) 11439.8 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 10566.9 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 CID/6-31G*
ABC
2.28664 0.41893 0.40486

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.019 -0.578 0.000
N2 -0.019 1.156 0.000
H3 1.320 -1.238 0.000
H4 -0.734 -1.032 1.220
H5 -0.734 -1.032 -1.220
H6 0.274 1.652 -0.829
H7 0.274 1.652 0.829

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.73361.49321.48491.48492.39682.3968
N21.73362.74262.60482.60481.00971.0097
H31.49322.74262.39782.39783.18293.1829
H41.48492.60482.39782.43973.52372.8931
H51.48492.60482.39782.43972.89313.5237
H62.39681.00973.18293.52372.89311.6584
H72.39681.00973.18292.89313.52371.6584

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 119.425 Si1 N2 H7 119.425
N2 Si1 H3 116.218 N2 Si1 H4 107.811
N2 Si1 H5 107.811 H3 Si1 H4 107.252
H3 Si1 H5 107.252 H4 Si1 H5 110.471
H6 N2 H7 110.426
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability