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 | -1707.775161 |
Energy at 298.15K | -1707.778689 |
HF Energy | -1707.049714 |
Nuclear repulsion energy | 437.251514 |
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 | 2320 | 2213 | 47.38 | |||
2 | A1 | 961 | 917 | 268.41 | |||
3 | A1 | 907 | 865 | 44.33 | |||
4 | A1 | 440 | 419 | 7.44 | |||
5 | A1 | 289 | 276 | 8.04 | |||
6 | A2 | 191 | 182 | 0.00 | |||
7 | E | 2337 | 2230 | 83.23 | |||
7 | E | 2337 | 2230 | 83.23 | |||
8 | E | 971 | 927 | 71.12 | |||
8 | E | 971 | 927 | 71.12 | |||
9 | E | 804 | 767 | 42.56 | |||
9 | E | 804 | 767 | 42.56 | |||
10 | E | 633 | 604 | 66.10 | |||
10 | E | 633 | 604 | 66.11 | |||
11 | E | 286 | 273 | 0.00 | |||
11 | E | 286 | 273 | 0.00 | |||
12 | E | 168 | 160 | 0.00 | |||
12 | E | 168 | 160 | 0.00 |
A | B | C |
---|---|---|
0.05535 | 0.05454 | 0.05454 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.870 |
C2 | 0.000 | 0.000 | -0.049 |
H3 | 0.000 | -1.406 | 2.303 |
H4 | 1.218 | 0.703 | 2.303 |
H5 | -1.218 | 0.703 | 2.303 |
Cl6 | 0.000 | 1.687 | -0.643 |
Cl7 | 1.461 | -0.844 | -0.643 |
Cl8 | -1.461 | -0.844 | -0.643 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9195 | 1.4715 | 1.4715 | 1.4715 | 3.0270 | 3.0270 | 3.0270 | C2 | 1.9195 | 2.7409 | 2.7409 | 2.7409 | 1.7885 | 1.7885 | 1.7885 | H3 | 1.4715 | 2.7409 | 2.4358 | 2.4358 | 4.2720 | 3.3366 | 3.3366 | H4 | 1.4715 | 2.7409 | 2.4358 | 2.4359 | 3.3366 | 3.3366 | 4.2720 | H5 | 1.4715 | 2.7409 | 2.4358 | 2.4359 | 3.3366 | 4.2720 | 3.3366 | Cl6 | 3.0270 | 1.7885 | 4.2720 | 3.3366 | 3.3366 | 2.9221 | 2.9221 | Cl7 | 3.0270 | 1.7885 | 3.3366 | 3.3366 | 4.2720 | 2.9221 | 2.9221 | Cl8 | 3.0270 | 1.7885 | 3.3366 | 4.2720 | 3.3366 | 2.9221 | 2.9221 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.392 | Si1 | C2 | Cl7 | 109.392 | |
Si1 | C2 | Cl8 | 109.392 | C2 | Si1 | H3 | 107.116 | |
C2 | Si1 | H4 | 107.116 | C2 | Si1 | H5 | 107.116 | |
H3 | Si1 | H4 | 111.720 | H3 | Si1 | H5 | 111.720 | |
H4 | Si1 | H5 | 111.720 | Cl6 | C2 | Cl7 | 109.551 | |
Cl6 | C2 | Cl8 | 109.551 | Cl7 | C2 | Cl8 | 109.551 |