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 energy | 292.247278 |
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
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 |
N1 | | 1.7391 | 1.7391 | 1.7391 | 2.5974 | 2.5974 | 2.5974 | 2.6640 | 2.6640 | 2.6640 | 2.6640 | 2.6640 | 2.6640 |
Si2 | 1.7391 | | 3.0121 | 3.0121 | 1.4820 | 4.2216 | 3.0486 | 1.4804 | 1.4804 | 3.4702 | 3.4702 | 4.0163 | 4.0163 | Si3 | 1.7391 | 3.0121 | | 3.0121 | 3.0486 | 1.4820 | 4.2216 | 4.0163 | 4.0163 | 1.4804 | 1.4804 | 3.4702 | 3.4702 | Si4 | 1.7391 | 3.0121 | 3.0121 | | 4.2216 | 3.0486 | 1.4820 | 3.4702 | 3.4702 | 4.0163 | 4.0163 | 1.4804 | 1.4804 | H5 | 2.5974 | 1.4820 | 3.0486 | 4.2216 | | 4.4988 | 4.4988 | 2.4154 | 2.4154 | 3.1142 | 3.1142 | 5.0988 | 5.0988 | H6 | 2.5974 | 4.2216 | 1.4820 | 3.0486 | 4.4988 | | 4.4988 | 5.0988 | 5.0988 | 2.4154 | 2.4154 | 3.1142 | 3.1142 | H7 | 2.5974 | 3.0486 | 4.2216 | 1.4820 | 4.4988 | 4.4988 | | 3.1142 | 3.1142 | 5.0988 | 5.0988 | 2.4154 | 2.4154 | H8 | 2.6640 | 1.4804 | 4.0163 | 3.4702 | 2.4154 | 5.0988 | 3.1142 | | 2.3987 | 4.1202 | 4.7676 | 4.1202 | 4.7676 | H9 | 2.6640 | 1.4804 | 4.0163 | 3.4702 | 2.4154 | 5.0988 | 3.1142 | 2.3987 | | 4.7676 | 4.1202 | 4.7676 | 4.1202 | H10 | 2.6640 | 3.4702 | 1.4804 | 4.0163 | 3.1142 | 2.4154 | 5.0988 | 4.1202 | 4.7676 | | 2.3987 | 4.1202 | 4.7676 | H11 | 2.6640 | 3.4702 | 1.4804 | 4.0163 | 3.1142 | 2.4154 | 5.0988 | 4.7676 | 4.1202 | 2.3987 | | 4.7676 | 4.1202 | H12 | 2.6640 | 4.0163 | 3.4702 | 1.4804 | 5.0988 | 3.1142 | 2.4154 | 4.1202 | 4.7676 | 4.1202 | 4.7676 | | 2.3987 | H13 | 2.6640 | 4.0163 | 3.4702 | 1.4804 | 5.0988 | 3.1142 | 2.4154 | 4.7676 | 4.1202 | 4.7676 | 4.1202 | 2.3987 | |
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