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

using model chemistry: MP3=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-346.691256
Energy at 298.15K 
HF Energy-346.309230
Nuclear repulsion energy65.077102
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 MP3=FULL/6-31G(2df,p)
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' 3679 3679 27.63      
2 A' 2307 2307 68.40      
3 A' 2263 2263 161.04      
4 A' 1635 1635 39.51      
5 A' 1030 1030 224.89      
6 A' 967 967 103.42      
7 A' 873 873 29.57      
8 A' 728 728 64.37      
9 A' 423 423 200.52      
10 A" 3770 3770 29.66      
11 A" 2312 2312 133.96      
12 A" 1028 1028 62.83      
13 A" 941 941 65.05      
14 A" 644 644 25.15      
15 A" 196 196 11.91      

Unscaled Zero Point Vibrational Energy (zpe) 11397.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11397.1 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 MP3=FULL/6-31G(2df,p)
ABC
2.31849 0.42646 0.41223

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.019 -0.572 0.000
N2 -0.019 1.145 0.000
H3 1.309 -1.229 0.000
H4 -0.731 -1.023 1.211
H5 -0.731 -1.023 -1.211
H6 0.280 1.638 -0.822
H7 0.280 1.638 0.822

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.71721.48181.47461.47462.37722.3772
N21.71722.72052.58272.58271.00461.0046
H31.48182.72052.38062.38063.15523.1552
H41.47462.58272.38062.42143.49792.8727
H51.47462.58272.38062.42142.87273.4979
H62.37721.00463.15523.49792.87271.6446
H72.37721.00463.15522.87273.49791.6446

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 119.395 Si1 N2 H7 119.395
N2 Si1 H3 116.320 N2 Si1 H4 107.791
N2 Si1 H5 107.791 H3 Si1 H4 107.264
H3 Si1 H5 107.264 H4 Si1 H5 110.375
H6 N2 H7 109.882
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability