Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1708.040551 |
Energy at 298.15K | -1708.043745 |
HF Energy | -1707.245186 |
Nuclear repulsion energy | 432.421881 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3031 | 2944 | ||||
2 | A1 | 1283 | 1246 | ||||
3 | A1 | 758 | 737 | ||||
4 | A1 | 435 | 422 | ||||
5 | A1 | 224 | 217 | ||||
6 | A2 | 192 | 186 | ||||
7 | E | 3132 | 3042 | ||||
7 | E | 3132 | 3042 | ||||
8 | E | 1433 | 1392 | ||||
8 | E | 1432 | 1391 | ||||
9 | E | 820 | 796 | ||||
9 | E | 820 | 796 | ||||
10 | E | 568 | 552 | ||||
10 | E | 568 | 552 | ||||
11 | E | 208 | 202 | ||||
11 | E | 208 | 202 | ||||
12 | E | 148 | 144 | ||||
12 | E | 148 | 144 |
A | B | C |
---|---|---|
0.05660 | 0.05660 | 0.04212 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.265 |
C2 | 0.000 | 0.000 | 2.126 |
Cl3 | 0.000 | 1.945 | -0.470 |
Cl4 | 1.685 | -0.973 | -0.470 |
Cl5 | -1.685 | -0.973 | -0.470 |
H6 | 0.000 | -1.039 | 2.499 |
H7 | 0.900 | 0.519 | 2.499 |
H8 | -0.900 | 0.519 | 2.499 |
Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.8606 | 2.0795 | 2.0795 | 2.0795 | 2.4634 | 2.4634 | 2.4634 | C2 | 1.8606 | 3.2437 | 3.2437 | 3.2437 | 1.1038 | 1.1038 | 1.1038 | Cl3 | 2.0795 | 3.2437 | 3.3694 | 3.3694 | 4.2093 | 3.4141 | 3.4141 | Cl4 | 2.0795 | 3.2437 | 3.3694 | 3.3694 | 3.4141 | 3.4141 | 4.2093 | Cl5 | 2.0795 | 3.2437 | 3.3694 | 3.3694 | 3.4141 | 4.2093 | 3.4141 | H6 | 2.4634 | 1.1038 | 4.2093 | 3.4141 | 3.4141 | 1.7993 | 1.7993 | H7 | 2.4634 | 1.1038 | 3.4141 | 3.4141 | 4.2093 | 1.7993 | 1.7993 | H8 | 2.4634 | 1.1038 | 3.4141 | 4.2093 | 3.4141 | 1.7993 | 1.7993 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 109.755 | Si1 | C2 | H7 | 109.755 | |
Si1 | C2 | H8 | 109.755 | C2 | Si1 | Cl3 | 110.699 | |
C2 | Si1 | Cl4 | 110.699 | C2 | Si1 | Cl5 | 110.699 | |
Cl3 | Si1 | Cl4 | 108.216 | Cl3 | Si1 | Cl5 | 108.216 | |
Cl4 | Si1 | Cl5 | 108.216 | H6 | C2 | H7 | 109.186 | |
H6 | C2 | H8 | 109.186 | H7 | C2 | H8 | 109.186 |