return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-346.741913
Energy at 298.15K 
HF Energy-346.351111
Nuclear repulsion energy64.622499
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/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD/daug-cc-pVTZ
ABC
2.28799 0.41968 0.40584

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.020 -0.578 0.000
N2 -0.020 1.155 0.000
H3 1.324 -1.221 0.000
H4 -0.732 -1.030 1.219
H5 -0.732 -1.030 -1.219
H6 0.283 1.647 -0.825
H7 0.283 1.647 0.825

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.73351.48951.48211.48212.39242.3924
N21.73352.72962.60162.60161.00721.0072
H31.48952.72962.39722.39723.16013.1601
H41.48212.60162.39722.43853.51772.8896
H51.48212.60162.39722.43852.88963.5177
H62.39241.00723.16013.51772.88961.6503
H72.39241.00723.16012.88963.51771.6503

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 119.211 Si1 N2 H7 119.211
N2 Si1 H3 115.549 N2 Si1 H4 107.751
N2 Si1 H5 107.751 H3 Si1 H4 107.547
H3 Si1 H5 107.547 H4 Si1 H5 110.700
H6 N2 H7 110.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability