All results from a given calculation for Si3H8 (trisilane)
using model chemistry: CID/daug-cc-pVDZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at CID/daug-cc-pVDZ
| | hartrees |
| Energy at 0K | -871.783903 |
| Energy at 298.15K | |
| HF Energy | -871.440472 |
| Nuclear repulsion energy | 191.307910 |
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 CID/daug-cc-pVDZ
Geometric Data calculated at CID/daug-cc-pVDZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.914 |
| Si2 |
0.000 |
1.948 |
-0.429 |
| Si3 |
0.000 |
-1.948 |
-0.429 |
| H4 |
1.208 |
0.000 |
1.789 |
| H5 |
-1.208 |
0.000 |
1.789 |
| H6 |
0.000 |
3.176 |
0.412 |
| H7 |
0.000 |
-3.176 |
0.412 |
| H8 |
1.209 |
1.962 |
-1.298 |
| H9 |
-1.209 |
1.962 |
-1.298 |
| H10 |
-1.209 |
-1.962 |
-1.298 |
| H11 |
1.209 |
-1.962 |
-1.298 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 | | 2.3665 | 2.3665 | 1.4912 | 1.4912 | 3.2155 | 3.2155 | 3.1947 | 3.1947 | 3.1947 | 3.1947 |
Si2 | 2.3665 | | 3.8968 | 3.1895 | 3.1895 | 1.4883 | 5.1931 | 1.4890 | 1.4890 | 4.1846 | 4.1846 | Si3 | 2.3665 | 3.8968 | | 3.1895 | 3.1895 | 5.1931 | 1.4883 | 4.1846 | 4.1846 | 1.4890 | 1.4890 | H4 | 1.4912 | 3.1895 | 3.1895 | | 2.4161 | 3.6661 | 3.6661 | 3.6574 | 4.3840 | 4.3840 | 3.6574 | H5 | 1.4912 | 3.1895 | 3.1895 | 2.4161 | | 3.6661 | 3.6661 | 4.3840 | 3.6574 | 3.6574 | 4.3840 | H6 | 3.2155 | 1.4883 | 5.1931 | 3.6661 | 3.6661 | | 6.3522 | 2.4209 | 2.4209 | 5.5489 | 5.5489 | H7 | 3.2155 | 5.1931 | 1.4883 | 3.6661 | 3.6661 | 6.3522 | | 5.5489 | 5.5489 | 2.4209 | 2.4209 | H8 | 3.1947 | 1.4890 | 4.1846 | 3.6574 | 4.3840 | 2.4209 | 5.5489 | | 2.4181 | 4.6098 | 3.9246 | H9 | 3.1947 | 1.4890 | 4.1846 | 4.3840 | 3.6574 | 2.4209 | 5.5489 | 2.4181 | | 3.9246 | 4.6098 | H10 | 3.1947 | 4.1846 | 1.4890 | 4.3840 | 3.6574 | 5.5489 | 2.4209 | 4.6098 | 3.9246 | | 2.4181 | H11 | 3.1947 | 4.1846 | 1.4890 | 3.6574 | 4.3840 | 5.5489 | 2.4209 | 3.9246 | 4.6098 | 2.4181 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
S2 |
H6 |
110.994 |
|
S1 |
S2 |
H8 |
109.811 |
| S1 |
S2 |
H9 |
109.811 |
|
S1 |
S3 |
H7 |
110.994 |
| S1 |
S3 |
H10 |
109.811 |
|
S1 |
S3 |
H11 |
109.811 |
| S2 |
S1 |
S3 |
110.838 |
|
S2 |
S1 |
H4 |
109.436 |
| S2 |
S1 |
H5 |
109.436 |
|
S3 |
S1 |
H4 |
109.436 |
| S3 |
S1 |
H5 |
109.436 |
|
H4 |
S1 |
H5 |
108.214 |
| H6 |
S2 |
H8 |
108.798 |
|
H6 |
S2 |
H9 |
108.798 |
| H7 |
S3 |
H10 |
108.798 |
|
H7 |
S3 |
H11 |
108.798 |
| H8 |
S2 |
H9 |
108.579 |
|
H10 |
S3 |
H11 |
108.579 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability