All results from a given calculation for Si3H8 (trisilane)
using model chemistry: CCD/aug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at CCD/aug-cc-pVTZ
| hartrees |
Energy at 0K | -871.944491 |
Energy at 298.15K | |
HF Energy | -871.483374 |
Nuclear repulsion energy | 192.252293 |
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 CCD/aug-cc-pVTZ
Geometric Data calculated at CCD/aug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.912 |
Si2 |
0.000 |
1.935 |
-0.428 |
Si3 |
0.000 |
-1.935 |
-0.428 |
H4 |
1.203 |
0.000 |
1.787 |
H5 |
-1.203 |
0.000 |
1.787 |
H6 |
0.000 |
3.164 |
0.405 |
H7 |
0.000 |
-3.164 |
0.405 |
H8 |
1.205 |
1.946 |
-1.295 |
H9 |
-1.205 |
1.946 |
-1.295 |
H10 |
-1.205 |
-1.946 |
-1.295 |
H11 |
1.205 |
-1.946 |
-1.295 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 | | 2.3536 | 2.3536 | 1.4875 | 1.4875 | 3.2045 | 3.2045 | 3.1798 | 3.1798 | 3.1798 | 3.1798 |
Si2 | 2.3536 | | 3.8704 | 3.1773 | 3.1773 | 1.4842 | 5.1668 | 1.4850 | 1.4850 | 4.1558 | 4.1558 | Si3 | 2.3536 | 3.8704 | | 3.1773 | 3.1773 | 5.1668 | 1.4842 | 4.1558 | 4.1558 | 1.4850 | 1.4850 | H4 | 1.4875 | 3.1773 | 3.1773 | | 2.4066 | 3.6563 | 3.6563 | 3.6446 | 4.3686 | 4.3686 | 3.6446 | H5 | 1.4875 | 3.1773 | 3.1773 | 2.4066 | | 3.6563 | 3.6563 | 4.3686 | 3.6446 | 3.6446 | 4.3686 | H6 | 3.2045 | 1.4842 | 5.1668 | 3.6563 | 3.6563 | | 6.3282 | 2.4135 | 2.4135 | 5.5189 | 5.5189 | H7 | 3.2045 | 5.1668 | 1.4842 | 3.6563 | 3.6563 | 6.3282 | | 5.5189 | 5.5189 | 2.4135 | 2.4135 | H8 | 3.1798 | 1.4850 | 4.1558 | 3.6446 | 4.3686 | 2.4135 | 5.5189 | | 2.4107 | 4.5786 | 3.8926 | H9 | 3.1798 | 1.4850 | 4.1558 | 4.3686 | 3.6446 | 2.4135 | 5.5189 | 2.4107 | | 3.8926 | 4.5786 | H10 | 3.1798 | 4.1558 | 1.4850 | 4.3686 | 3.6446 | 5.5189 | 2.4135 | 4.5786 | 3.8926 | | 2.4107 | H11 | 3.1798 | 4.1558 | 1.4850 | 3.6446 | 4.3686 | 5.5189 | 2.4135 | 3.8926 | 4.5786 | 2.4107 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.199 |
|
S1 |
S2 |
H8 |
109.789 |
S1 |
S2 |
H9 |
109.789 |
|
S1 |
S3 |
H7 |
111.199 |
S1 |
S3 |
H10 |
109.789 |
|
S1 |
S3 |
H11 |
109.789 |
S2 |
S1 |
S3 |
110.618 |
|
S2 |
S1 |
H4 |
109.549 |
S2 |
S1 |
H5 |
109.549 |
|
S3 |
S1 |
H4 |
109.549 |
S3 |
S1 |
H5 |
109.549 |
|
H4 |
S1 |
H5 |
107.983 |
H6 |
S2 |
H8 |
108.745 |
|
H6 |
S2 |
H9 |
108.745 |
H7 |
S3 |
H10 |
108.745 |
|
H7 |
S3 |
H11 |
108.745 |
H8 |
S2 |
H9 |
108.520 |
|
H10 |
S3 |
H11 |
108.520 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability