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

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-346.743401
Energy at 298.15K 
HF Energy-346.348437
Nuclear repulsion energy64.584631
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 MP4/cc-pVTZ
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' 3566 3457        
2 A' 2259 2189        
3 A' 2210 2142        
4 A' 1593 1544        
5 A' 1006 975        
6 A' 948 919        
7 A' 844 818        
8 A' 714 692        
9 A' 452 438        
10 A" 3661 3548        
11 A" 2263 2194        
12 A" 1003 973        
13 A" 936 907        
14 A" 638 618        
15 A" 203 196        

Unscaled Zero Point Vibrational Energy (zpe) 11148.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 10804.9 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 MP4/cc-pVTZ
ABC
2.27985 0.41921 0.40594

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.023 -0.577 0.000
N2 -0.023 1.159 0.000
H3 1.313 -1.236 0.000
H4 -0.738 -1.026 1.218
H5 -0.738 -1.026 -1.218
H6 0.324 1.630 -0.823
H7 0.324 1.630 0.823

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.73621.48991.48201.48202.38072.3807
N21.73622.74242.60202.60201.00961.0096
H31.48992.74242.39512.39513.14123.1412
H41.48202.60202.39512.43553.51392.8876
H51.48202.60202.39512.43552.88763.5139
H62.38071.00963.14123.51392.88761.6463
H72.38071.00963.14122.88763.51391.6463

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 117.784 Si1 N2 H7 117.784
N2 Si1 H3 116.227 N2 Si1 H4 107.643
N2 Si1 H5 107.643 H3 Si1 H4 107.398
H3 Si1 H5 107.398 H4 Si1 H5 110.510
H6 N2 H7 109.233
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability