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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-346.602132
Energy at 298.15K 
HF Energy-346.296112
Nuclear repulsion energy64.660194
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' 3676 3446 16.61      
2 A' 2312 2168 94.14      
3 A' 2268 2126 217.38      
4 A' 1653 1550 44.10      
5 A' 1047 982 285.04      
6 A' 969 908 137.72      
7 A' 854 801 30.64      
8 A' 738 692 76.34      
9 A' 429 402 242.72      
10 A" 3777 3541 17.90      
11 A" 2319 2174 189.13      
12 A" 1036 972 89.14      
13 A" 961 901 69.83      
14 A" 654 613 34.44      
15 A" 187 175 13.20      

Unscaled Zero Point Vibrational Energy (zpe) 11439.5 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 10725.7 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
2.31042 0.41926 0.40525

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 -0.019 -0.579 0.000
N2 -0.019 1.156 0.000
H3 1.311 -1.236 0.000
H4 -0.730 -1.027 1.213
H5 -0.730 -1.027 -1.213
H6 0.276 1.649 -0.827
H7 0.276 1.649 0.827

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.73481.48351.47561.47562.39472.3947
N21.73482.73712.59702.59701.00721.0072
H31.48352.73712.38302.38303.17483.1748
H41.47562.59702.38302.42533.51262.8855
H51.47562.59702.38302.42532.88553.5126
H62.39471.00723.17483.51262.88551.6544
H72.39471.00723.17482.88553.51261.6544

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 119.301 Si1 N2 H7 119.301
N2 Si1 H3 116.311 N2 Si1 H4 107.709
N2 Si1 H5 107.709 H3 Si1 H4 107.283
H3 Si1 H5 107.283 H4 Si1 H5 110.525
H6 N2 H7 110.417
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability