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/3-21G*

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/3-21G*
 hartrees
Energy at 0K-344.765884
Energy at 298.15K 
HF Energy-344.554788
Nuclear repulsion energy64.651138
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/3-21G*
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' 3525 3372 15.50      
2 A' 2289 2190 75.83      
3 A' 2259 2161 193.56      
4 A' 1711 1636 47.27      
5 A' 1069 1022 301.06      
6 A' 946 905 120.10      
7 A' 904 864 40.51      
8 A' 762 729 50.98      
9 A' 471 451 307.20      
10 A" 3620 3462 15.33      
11 A" 2294 2194 158.91      
12 A" 1036 991 61.76      
13 A" 978 935 120.17      
14 A" 667 638 16.99      
15 A" 61 58 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 11295.7 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 10804.4 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 CCD/3-21G*
ABC
2.31850 0.42178 0.40567

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.002 -0.575 0.000
N2 -0.002 1.143 0.000
H3 1.334 -1.246 0.000
H4 -0.718 -1.052 1.216
H5 -0.718 -1.052 -1.216
H6 0.068 1.698 -0.848
H7 0.068 1.698 0.848

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.71731.49471.48961.48962.42642.4264
N21.71732.73682.60892.60891.01601.0160
H31.49472.73682.39302.39303.31483.3148
H41.48962.60892.39302.43133.52642.8829
H51.48962.60892.39302.43132.88293.5264
H62.42641.01603.31483.52642.88291.6964
H72.42641.01603.31482.88293.52641.6964

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 123.105 Si1 N2 H7 123.105
N2 Si1 H3 116.702 N2 Si1 H4 108.673
N2 Si1 H5 108.673 H3 Si1 H4 106.617
H3 Si1 H5 106.617 H4 Si1 H5 109.389
H6 N2 H7 113.203
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability