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All results from a given calculation for N(SiH3)3 (trisilylamine)

using model chemistry: MP4=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-921.954315
Energy at 298.15K 
HF Energy-921.599620
Nuclear repulsion energy284.192380
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=FULL/3-21G
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/3-21G
ABC
0.09762 0.09762 0.05148

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.791 0.000
Si3 -1.551 -0.896 0.000
Si4 1.551 -0.896 0.000
H5 -1.443 2.234 0.000
H6 -1.214 -2.367 0.000
H7 2.657 0.132 0.000
H8 0.680 2.369 1.218
H9 0.680 2.369 -1.218
H10 -2.391 -0.596 1.218
H11 -2.391 -0.596 -1.218
H12 1.711 -1.773 1.218
H13 1.711 -1.773 -1.218

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.79131.79131.79132.65982.65982.65982.74892.74892.74892.74892.74892.7489
Si21.79133.10273.10271.50934.33163.13201.50961.50963.59153.59154.13744.1374
Si31.79133.10273.10273.13201.50934.33164.13744.13741.50961.50963.59153.5915
Si41.79133.10273.10274.33163.13201.50933.59153.59154.13744.13741.50961.5096
H52.65981.50933.13204.33164.60694.60692.45102.45103.22363.22365.24345.2434
H62.65984.33161.50933.13204.60694.60695.24345.24342.45102.45103.22363.2236
H72.65983.13204.33161.50934.60694.60693.22363.22365.24345.24342.45092.4509
H82.74891.50964.13743.59152.45105.24343.22362.43574.26844.91454.26844.9145
H92.74891.50964.13743.59152.45105.24343.22362.43574.91454.26844.91454.2684
H102.74893.59151.50964.13743.22362.45105.24344.26844.91452.43574.26844.9145
H112.74893.59151.50964.13743.22362.45105.24344.91454.26842.43574.91454.2684
H122.74894.13743.59151.50965.24343.22362.45094.26844.91454.26844.91452.4357
H132.74894.13743.59151.50965.24343.22362.45094.91454.26844.91454.26842.4357

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.075 N1 Si2 H8 112.488
N1 Si2 H9 112.488 N1 Si3 H6 107.075
N1 Si3 H10 112.488 N1 Si3 H11 112.488
N1 Si4 H7 107.075 N1 Si4 H12 112.488
N1 Si4 H13 112.488 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 108.557 H5 Si2 H9 108.557
H6 Si3 H10 108.557 H6 Si3 H11 108.557
H7 Si4 H12 108.557 H7 Si4 H13 108.557
H8 Si2 H9 107.558 H10 Si3 H11 107.558
H12 Si4 H13 107.558
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability