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

using model chemistry: MP4/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-346.629037
Energy at 298.15K 
HF Energy-346.304771
Nuclear repulsion energy63.847108
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-pVDZ
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' 3528 3411        
2 A' 2255 2181        
3 A' 2207 2134        
4 A' 1584 1531        
5 A' 1006 973        
6 A' 937 906        
7 A' 813 786        
8 A' 725 701        
9 A' 548 529        
10 A" 3621 3501        
11 A" 2262 2187        
12 A" 992 959        
13 A" 963 932        
14 A" 640 619        
15 A" 223 216        

Unscaled Zero Point Vibrational Energy (zpe) 11151.3 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 10782.1 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 MP4/cc-pVDZ
ABC
2.22418 0.40834 0.39711

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.029 -0.583 0.000
N2 -0.029 1.183 0.000
H3 1.308 -1.258 0.000
H4 -0.757 -1.029 1.221
H5 -0.757 -1.029 -1.221
H6 0.412 1.601 -0.823
H7 0.412 1.601 0.823

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.76701.49851.48971.48972.37552.3755
N21.76702.78432.63002.63001.02311.0231
H31.49852.78432.41012.41013.10733.1073
H41.48972.63002.41012.44293.53032.9053
H51.48972.63002.41012.44292.90533.5303
H62.37551.02313.10733.53032.90531.6466
H72.37551.02313.10732.90533.53031.6466

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 114.065 Si1 N2 H7 114.065
N2 Si1 H3 116.765 N2 Si1 H4 107.413
N2 Si1 H5 107.413 H3 Si1 H4 107.516
H3 Si1 H5 107.516 H4 Si1 H5 110.155
H6 N2 H7 107.166
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability