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

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-346.820833
Energy at 298.15K 
HF Energy-346.348746
Nuclear repulsion energy64.793925
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 QCISD(T)=FULL/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' 3598 3443        
2 A' 2259 2161        
3 A' 2213 2118        
4 A' 1608 1539        
5 A' 1008 965        
6 A' 951 910        
7 A' 855 818        
8 A' 718 687        
9 A' 435 417        
10 A" 3684 3525        
11 A" 2264 2166        
12 A" 1009 965        
13 A" 938 898        
14 A" 642 615        
15 A" 217 207        

Unscaled Zero Point Vibrational Energy (zpe) 11199.6 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 10716.9 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 QCISD(T)=FULL/cc-pVTZ
ABC
2.29639 0.42216 0.40857

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.021 -0.575 0.000
N2 -0.021 1.153 0.000
H3 1.313 -1.232 0.000
H4 -0.736 -1.027 1.214
H5 -0.736 -1.027 -1.214
H6 0.304 1.633 -0.823
H7 0.304 1.633 0.823

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.72831.48701.47941.47942.37832.3783
N21.72832.73272.59582.59581.00631.0063
H31.48702.73272.39022.39023.14623.1462
H41.47942.59582.39022.42763.50772.8825
H51.47942.59582.39022.42762.88253.5077
H62.37831.00633.14623.50772.88251.6456
H72.37831.00633.14622.88253.50771.6456

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 118.447 Si1 N2 H7 118.447
N2 Si1 H3 116.206 N2 Si1 H4 107.797
N2 Si1 H5 107.797 H3 Si1 H4 107.366
H3 Si1 H5 107.366 H4 Si1 H5 110.266
H6 N2 H7 109.703
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability