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

using model chemistry: MP4/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-927.310860
Energy at 298.15K 
HF Energy-926.616789
Nuclear repulsion energy290.577915
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/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP4/aug-cc-pVTZ
ABC
0.10221 0.10221 0.05396

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

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.751 0.000
Si3 -1.516 -0.875 0.000
Si4 1.516 -0.875 0.000
H5 -1.419 2.189 0.000
H6 -1.186 -2.324 0.000
H7 2.605 0.135 0.000
H8 0.683 2.291 1.202
H9 0.683 2.291 -1.202
H10 -2.326 -0.554 1.202
H11 -2.326 -0.554 -1.202
H12 1.643 -1.737 1.202
H13 1.643 -1.737 -1.202

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.75071.75071.75072.60862.60862.60862.67612.67612.67612.67612.67612.6761
Si21.75073.03233.03231.48554.24333.06541.48441.48443.48803.48804.03864.0386
Si31.75073.03233.03233.06541.48554.24334.03864.03861.48441.48443.48803.4880
Si41.75073.03233.03234.24333.06541.48553.48803.48804.03864.03861.48441.4844
H52.60861.48553.06544.24334.51824.51822.42412.42413.12853.12855.12215.1221
H62.60864.24331.48553.06544.51824.51825.12215.12212.42412.42413.12853.1285
H72.60863.06544.24331.48554.51824.51823.12853.12855.12215.12212.42412.4241
H82.67611.48444.03863.48802.42415.12213.12852.40354.14164.78844.14164.7884
H92.67611.48444.03863.48802.42415.12213.12852.40354.78844.14164.78844.1416
H102.67613.48801.48444.03863.12852.42415.12214.14164.78842.40354.14164.7884
H112.67613.48801.48444.03863.12852.42415.12214.78844.14162.40354.78844.1416
H122.67614.03863.48801.48445.12213.12852.42414.14164.78844.14164.78842.4035
H132.67614.03863.48801.48445.12213.12852.42414.78844.14164.78844.14162.4035

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.144 N1 Si2 H8 111.363
N1 Si2 H9 111.363 N1 Si3 H6 107.144
N1 Si3 H10 111.363 N1 Si3 H11 111.363
N1 Si4 H7 107.144 N1 Si4 H12 111.363
N1 Si4 H13 111.363 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 109.420 H5 Si2 H9 109.420
H6 Si3 H10 109.420 H6 Si3 H11 109.420
H7 Si4 H12 109.420 H7 Si4 H13 109.420
H8 Si2 H9 108.108 H10 Si3 H11 108.108
H12 Si4 H13 108.108
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability