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

using model chemistry: CCSD/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/6-31G*
 hartrees
Energy at 0K-346.558509
Energy at 298.15K 
HF Energy-346.282978
Nuclear repulsion energy64.300012
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/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' 3577 3378 14.75      
2 A' 2270 2144 92.45      
3 A' 2222 2099 210.24      
4 A' 1664 1572 47.38      
5 A' 1018 961 256.51      
6 A' 940 887 123.07      
7 A' 845 798 21.81      
8 A' 724 684 81.44      
9 A' 466 440 251.32      
10 A" 3671 3466 15.65      
11 A" 2278 2151 182.07      
12 A" 1006 950 84.50      
13 A" 964 910 55.01      
14 A" 650 614 37.41      
15 A" 195 184 17.01      

Unscaled Zero Point Vibrational Energy (zpe) 11244.7 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 10618.4 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/6-31G*
ABC
2.26199 0.41596 0.40232

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.021 -0.580 0.000
N2 -0.021 1.161 0.000
H3 1.321 -1.249 0.000
H4 -0.741 -1.031 1.224
H5 -0.741 -1.031 -1.224
H6 0.301 1.647 -0.831
H7 0.301 1.647 0.831

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.74091.49931.49041.49042.39822.3982
N21.74092.75862.61212.61211.01491.0149
H31.49932.75862.40782.40783.18083.1808
H41.49042.61212.40782.44843.53282.9002
H51.49042.61212.40782.44842.90023.5328
H62.39821.01493.18083.53282.90021.6621
H72.39821.01493.18082.90023.53281.6621

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 118.586 Si1 N2 H7 118.586
N2 Si1 H3 116.523 N2 Si1 H4 107.624
N2 Si1 H5 107.624 H3 Si1 H4 107.292
H3 Si1 H5 107.292 H4 Si1 H5 110.454
H6 N2 H7 109.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability