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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-346.392733
Energy at 298.15K 
HF Energy-346.211946
Nuclear repulsion energy63.289780
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 CISD/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' 3670 3442 12.93      
2 A' 2160 2025 100.78      
3 A' 2128 1995 243.63      
4 A' 1710 1604 42.97      
5 A' 995 933 280.49      
6 A' 914 857 153.90      
7 A' 824 773 37.45      
8 A' 705 662 73.12      
9 A' 496 465 397.45      
10 A" 3784 3548 21.60      
11 A" 2169 2034 205.63      
12 A" 990 929 16.23      
13 A" 983 922 162.38      
14 A" 637 597 26.08      
15 A" 16 15 0.60      

Unscaled Zero Point Vibrational Energy (zpe) 11089.5 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 10399.8 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 CISD/6-31G
ABC
2.25522 0.39883 0.38448

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 -0.596 0.000
N2 0.000 1.181 0.000
H3 1.371 -1.242 0.000
H4 -0.722 -1.070 1.238
H5 -0.722 -1.070 -1.238
H6 0.036 1.728 -0.845
H7 0.036 1.728 0.845

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.77601.51551.50961.50962.47262.4726
N21.77602.78322.66832.66831.00751.0075
H31.51552.78322.43792.43793.36393.3639
H41.50962.66832.43792.47503.56962.9257
H51.50962.66832.43792.47502.92573.5696
H62.47261.00753.36393.56962.92571.6900
H72.47261.00753.36392.92573.56961.6900

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 122.915 Si1 N2 H7 122.915
N2 Si1 H3 115.236 N2 Si1 H4 108.334
N2 Si1 H5 108.334 H3 Si1 H4 107.387
H3 Si1 H5 107.387 H4 Si1 H5 110.119
H6 N2 H7 114.014
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability