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 | -55.621246 |
Energy at 298.15K | -55.624666 |
HF Energy | -55.012943 |
Nuclear repulsion energy | 86.470049 |
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 | 2268 | 2153 | 39.47 | |||
2 | A1 | 945 | 897 | 121.54 | |||
3 | A1 | 896 | 850 | 109.60 | |||
4 | A1 | 435 | 413 | 7.97 | |||
5 | A1 | 283 | 269 | 10.47 | |||
6 | A2 | 198 | 188 | 0.00 | |||
7 | E | 2300 | 2183 | 89.77 | |||
7 | E | 2300 | 2183 | 89.77 | |||
8 | E | 954 | 906 | 60.85 | |||
8 | E | 954 | 906 | 60.85 | |||
9 | E | 806 | 765 | 60.80 | |||
9 | E | 806 | 765 | 60.80 | |||
10 | E | 625 | 594 | 54.11 | |||
10 | E | 625 | 594 | 54.11 | |||
11 | E | 277 | 263 | 0.00 | |||
11 | E | 277 | 263 | 0.00 | |||
12 | E | 164 | 156 | 0.11 | |||
12 | E | 164 | 156 | 0.11 |
A | B | C |
---|---|---|
0.05462 | 0.05373 | 0.05373 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.886 |
C2 | 0.000 | 0.000 | -0.051 |
H3 | 0.000 | -1.427 | 2.319 |
H4 | 1.236 | 0.714 | 2.319 |
H5 | -1.236 | 0.714 | 2.319 |
Cl6 | 0.000 | 1.698 | -0.648 |
Cl7 | 1.471 | -0.849 | -0.648 |
Cl8 | -1.471 | -0.849 | -0.648 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9376 | 1.4914 | 1.4914 | 1.4914 | 3.0509 | 3.0509 | 3.0509 | C2 | 1.9376 | 2.7669 | 2.7669 | 2.7669 | 1.7999 | 1.7999 | 1.7999 | H3 | 1.4914 | 2.7669 | 2.4721 | 2.4721 | 4.3096 | 3.3619 | 3.3619 | H4 | 1.4914 | 2.7669 | 2.4721 | 2.4721 | 3.3619 | 3.3619 | 4.3096 | H5 | 1.4914 | 2.7669 | 2.4721 | 2.4721 | 3.3619 | 4.3096 | 3.3619 | Cl6 | 3.0509 | 1.7999 | 4.3096 | 3.3619 | 3.3619 | 2.9410 | 2.9410 | Cl7 | 3.0509 | 1.7999 | 3.3619 | 3.3619 | 4.3096 | 2.9410 | 2.9410 | Cl8 | 3.0509 | 1.7999 | 3.3619 | 4.3096 | 3.3619 | 2.9410 | 2.9410 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.374 | Si1 | C2 | Cl7 | 109.374 | |
Si1 | C2 | Cl8 | 109.374 | C2 | Si1 | H3 | 106.869 | |
C2 | Si1 | H4 | 106.869 | C2 | Si1 | H5 | 106.869 | |
H3 | Si1 | H4 | 111.944 | H3 | Si1 | H5 | 111.944 | |
H4 | Si1 | H5 | 111.944 | Cl6 | C2 | Cl7 | 109.568 | |
Cl6 | C2 | Cl8 | 109.568 | Cl7 | C2 | Cl8 | 109.568 |