Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1707.881276 |
Energy at 298.15K | -1707.884674 |
HF Energy | -1707.248854 |
Nuclear repulsion energy | 440.314152 |
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 | 3085 | 2932 | 0.14 | |||
2 | A1 | 1361 | 1294 | 43.70 | |||
3 | A1 | 788 | 748 | 80.60 | |||
4 | A1 | 461 | 438 | 23.45 | |||
5 | A1 | 244 | 232 | 15.65 | |||
6 | A2 | 186 | 177 | 0.00 | |||
7 | E | 3186 | 3028 | 0.17 | |||
7 | E | 3186 | 3028 | 0.17 | |||
8 | E | 1488 | 1414 | 7.15 | |||
8 | E | 1488 | 1414 | 7.15 | |||
9 | E | 861 | 818 | 96.97 | |||
9 | E | 861 | 818 | 96.97 | |||
10 | E | 599 | 569 | 168.87 | |||
10 | E | 599 | 569 | 168.87 | |||
11 | E | 227 | 216 | 5.25 | |||
11 | E | 227 | 216 | 5.25 | |||
12 | E | 164 | 156 | 0.27 | |||
12 | E | 164 | 156 | 0.27 |
A | B | C |
---|---|---|
0.05866 | 0.05866 | 0.04373 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.253 |
C2 | 0.000 | 0.000 | 2.094 |
Cl3 | 0.000 | 1.911 | -0.461 |
Cl4 | 1.655 | -0.955 | -0.461 |
Cl5 | -1.655 | -0.955 | -0.461 |
H6 | 0.000 | -1.024 | 2.473 |
H7 | 0.887 | 0.512 | 2.473 |
H8 | -0.887 | 0.512 | 2.473 |
Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.8412 | 2.0398 | 2.0398 | 2.0398 | 2.4450 | 2.4450 | 2.4450 | C2 | 1.8412 | 3.1908 | 3.1908 | 3.1908 | 1.0922 | 1.0922 | 1.0922 | Cl3 | 2.0398 | 3.1908 | 3.3094 | 3.3094 | 4.1503 | 3.3695 | 3.3695 | Cl4 | 2.0398 | 3.1908 | 3.3094 | 3.3094 | 3.3695 | 3.3695 | 4.1503 | Cl5 | 2.0398 | 3.1908 | 3.3094 | 3.3094 | 3.3695 | 4.1503 | 3.3695 | H6 | 2.4450 | 1.0922 | 4.1503 | 3.3695 | 3.3695 | 1.7742 | 1.7742 | H7 | 2.4450 | 1.0922 | 3.3695 | 3.3695 | 4.1503 | 1.7742 | 1.7742 | H8 | 2.4450 | 1.0922 | 3.3695 | 4.1503 | 3.3695 | 1.7742 | 1.7742 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 110.299 | Si1 | C2 | H7 | 110.299 | |
Si1 | C2 | H8 | 110.299 | C2 | Si1 | Cl3 | 110.500 | |
C2 | Si1 | Cl4 | 110.500 | C2 | Si1 | Cl5 | 110.500 | |
Cl3 | Si1 | Cl4 | 108.423 | Cl3 | Si1 | Cl5 | 108.423 | |
Cl4 | Si1 | Cl5 | 108.423 | H6 | C2 | H7 | 108.631 | |
H6 | C2 | H8 | 108.631 | H7 | C2 | H8 | 108.631 |