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 energy | 284.192380 |
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
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 |
N1 | | 1.7913 | 1.7913 | 1.7913 | 2.6598 | 2.6598 | 2.6598 | 2.7489 | 2.7489 | 2.7489 | 2.7489 | 2.7489 | 2.7489 |
Si2 | 1.7913 | | 3.1027 | 3.1027 | 1.5093 | 4.3316 | 3.1320 | 1.5096 | 1.5096 | 3.5915 | 3.5915 | 4.1374 | 4.1374 | Si3 | 1.7913 | 3.1027 | | 3.1027 | 3.1320 | 1.5093 | 4.3316 | 4.1374 | 4.1374 | 1.5096 | 1.5096 | 3.5915 | 3.5915 | Si4 | 1.7913 | 3.1027 | 3.1027 | | 4.3316 | 3.1320 | 1.5093 | 3.5915 | 3.5915 | 4.1374 | 4.1374 | 1.5096 | 1.5096 | H5 | 2.6598 | 1.5093 | 3.1320 | 4.3316 | | 4.6069 | 4.6069 | 2.4510 | 2.4510 | 3.2236 | 3.2236 | 5.2434 | 5.2434 | H6 | 2.6598 | 4.3316 | 1.5093 | 3.1320 | 4.6069 | | 4.6069 | 5.2434 | 5.2434 | 2.4510 | 2.4510 | 3.2236 | 3.2236 | H7 | 2.6598 | 3.1320 | 4.3316 | 1.5093 | 4.6069 | 4.6069 | | 3.2236 | 3.2236 | 5.2434 | 5.2434 | 2.4509 | 2.4509 | H8 | 2.7489 | 1.5096 | 4.1374 | 3.5915 | 2.4510 | 5.2434 | 3.2236 | | 2.4357 | 4.2684 | 4.9145 | 4.2684 | 4.9145 | H9 | 2.7489 | 1.5096 | 4.1374 | 3.5915 | 2.4510 | 5.2434 | 3.2236 | 2.4357 | | 4.9145 | 4.2684 | 4.9145 | 4.2684 | H10 | 2.7489 | 3.5915 | 1.5096 | 4.1374 | 3.2236 | 2.4510 | 5.2434 | 4.2684 | 4.9145 | | 2.4357 | 4.2684 | 4.9145 | H11 | 2.7489 | 3.5915 | 1.5096 | 4.1374 | 3.2236 | 2.4510 | 5.2434 | 4.9145 | 4.2684 | 2.4357 | | 4.9145 | 4.2684 | H12 | 2.7489 | 4.1374 | 3.5915 | 1.5096 | 5.2434 | 3.2236 | 2.4509 | 4.2684 | 4.9145 | 4.2684 | 4.9145 | | 2.4357 | H13 | 2.7489 | 4.1374 | 3.5915 | 1.5096 | 5.2434 | 3.2236 | 2.4509 | 4.9145 | 4.2684 | 4.9145 | 4.2684 | 2.4357 | |
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