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

using model chemistry: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-346.712006
Energy at 298.15K 
HF Energy-346.332552
Nuclear repulsion energy64.458414
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 CCSD=FULL/TZVP
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' 3611 3422 14.36      
2 A' 2270 2151 78.74      
3 A' 2223 2106 189.03      
4 A' 1614 1529 42.49      
5 A' 1007 954 253.93      
6 A' 945 895 122.45      
7 A' 838 794 42.36      
8 A' 712 675 85.96      
9 A' 467 442 208.03      
10 A" 3704 3510 15.86      
11 A" 2276 2156 154.48      
12 A" 1009 956 82.90      
13 A" 944 894 58.53      
14 A" 632 599 36.06      
15 A" 171 162 15.68      

Unscaled Zero Point Vibrational Energy (zpe) 11210.6 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 10622.1 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 CCSD=FULL/TZVP
ABC
2.28867 0.41633 0.40284

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.022 -0.581 0.000
N2 -0.022 1.162 0.000
H3 1.317 -1.229 0.000
H4 -0.733 -1.029 1.218
H5 -0.733 -1.029 -1.218
H6 0.300 1.644 -0.825
H7 0.300 1.644 0.825

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.74341.48731.47941.47942.39452.3945
N21.74342.74072.60542.60541.00801.0080
H31.48732.74072.39272.39273.15733.1573
H41.47942.60542.39272.43533.51862.8916
H51.47942.60542.39272.43532.89163.5186
H62.39451.00803.15733.51862.89161.6502
H72.39451.00803.15732.89163.51861.6502

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 118.526 Si1 N2 H7 118.526
N2 Si1 H3 115.833 N2 Si1 H4 107.604
N2 Si1 H5 107.604 H3 Si1 H4 107.511
H3 Si1 H5 107.511 H4 Si1 H5 110.788
H6 N2 H7 109.884
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability