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: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-346.405467
Energy at 298.15K 
HF Energy-346.211468
Nuclear repulsion energy63.123904
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 CCD/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' 3634 3487 11.12      
2 A' 2121 2035 97.96      
3 A' 2093 2008 215.55      
4 A' 1699 1630 40.52      
5 A' 978 939 265.75      
6 A' 897 860 145.50      
7 A' 816 783 33.62      
8 A' 696 668 64.18      
9 A' 479 460 398.57      
10 A" 3750 3598 18.83      
11 A" 2134 2048 184.32      
12 A" 978 939 21.81      
13 A" 970 931 144.82      
14 A" 630 605 25.73      
15 A" 26 25 0.77      

Unscaled Zero Point Vibrational Energy (zpe) 10950.7 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 10507.2 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 CCD/6-31G
ABC
2.23892 0.39705 0.38276

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.000 -0.597 0.000
N2 -0.000 1.183 0.000
H3 1.375 -1.248 0.000
H4 -0.727 -1.072 1.242
H5 -0.727 -1.072 -1.242
H6 0.041 1.732 -0.847
H7 0.041 1.732 0.847

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.77961.52131.51541.51542.47802.4780
N21.77962.79302.67482.67481.01041.0104
H31.52132.79302.44732.44733.37293.3729
H41.51542.67482.44732.48423.57972.9331
H51.51542.67482.44732.48422.93313.5797
H62.47801.01043.37293.57972.93311.6950
H72.47801.01043.37292.93313.57971.6950

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 122.884 Si1 N2 H7 122.884
N2 Si1 H3 115.363 N2 Si1 H4 108.272
N2 Si1 H5 108.272 H3 Si1 H4 107.394
H3 Si1 H5 107.394 H4 Si1 H5 110.098
H6 N2 H7 114.026
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability