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

using model chemistry: MP4=FULL/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=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-927.533659
Energy at 298.15K 
HF Energy-926.617234
Nuclear repulsion energy292.247278
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/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/aug-cc-pVTZ
ABC
0.10347 0.10347 0.05465

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/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 1.739 0.000
Si3 -1.506 -0.870 0.000
Si4 1.506 -0.870 0.000
H5 -1.416 2.178 0.000
H6 -1.178 -2.315 0.000
H7 2.594 0.137 0.000
H8 0.679 2.280 1.199
H9 0.679 2.280 -1.199
H10 -2.314 -0.552 1.199
H11 -2.314 -0.552 -1.199
H12 1.635 -1.728 1.199
H13 1.635 -1.728 -1.199

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.73911.73911.73912.59742.59742.59742.66402.66402.66402.66402.66402.6640
Si21.73913.01213.01211.48204.22163.04861.48041.48043.47023.47024.01634.0163
Si31.73913.01213.01213.04861.48204.22164.01634.01631.48041.48043.47023.4702
Si41.73913.01213.01214.22163.04861.48203.47023.47024.01634.01631.48041.4804
H52.59741.48203.04864.22164.49884.49882.41542.41543.11423.11425.09885.0988
H62.59744.22161.48203.04864.49884.49885.09885.09882.41542.41543.11423.1142
H72.59743.04864.22161.48204.49884.49883.11423.11425.09885.09882.41542.4154
H82.66401.48044.01633.47022.41545.09883.11422.39874.12024.76764.12024.7676
H92.66401.48044.01633.47022.41545.09883.11422.39874.76764.12024.76764.1202
H102.66403.47021.48044.01633.11422.41545.09884.12024.76762.39874.12024.7676
H112.66403.47021.48044.01633.11422.41545.09884.76764.12022.39874.76764.1202
H122.66404.01633.47021.48045.09883.11422.41544.12024.76764.12024.76762.3987
H132.66404.01633.47021.48045.09883.11422.41544.76764.12024.76764.12022.3987

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.218 N1 Si2 H8 111.430
N1 Si2 H9 111.430 N1 Si3 H6 107.218
N1 Si3 H10 111.430 N1 Si3 H11 111.430
N1 Si4 H7 107.218 N1 Si4 H12 111.430
N1 Si4 H13 111.430 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 109.250 H5 Si2 H9 109.250
H6 Si3 H10 109.250 H6 Si3 H11 109.250
H7 Si4 H12 109.250 H7 Si4 H13 109.250
H8 Si2 H9 108.227 H10 Si3 H11 108.227
H12 Si4 H13 108.227
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability