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 | -1708.074979 |
Energy at 298.15K | -1708.078379 |
HF Energy | -1707.103051 |
Nuclear repulsion energy | 436.466630 |
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 | 2273 | 2203 | ||||
2 | A1 | 941 | 912 | ||||
3 | A1 | 886 | 859 | ||||
4 | A1 | 426 | 413 | ||||
5 | A1 | 280 | 271 | ||||
6 | A2 | 209 | 203 | ||||
7 | E | 2293 | 2222 | ||||
7 | E | 2292 | 2221 | ||||
8 | E | 958 | 928 | ||||
8 | E | 957 | 927 | ||||
9 | E | 768 | 745 | ||||
9 | E | 768 | 744 | ||||
10 | E | 619 | 600 | ||||
10 | E | 617 | 598 | ||||
11 | E | 267 | 259 | ||||
11 | E | 267 | 259 | ||||
12 | E | 158 | 153 | ||||
12 | E | 157 | 153 |
A | B | C |
---|---|---|
0.05518 | 0.05435 | 0.05435 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.873 |
C2 | 0.000 | 0.000 | -0.046 |
H3 | 0.000 | -1.411 | 2.313 |
H4 | 1.222 | 0.705 | 2.313 |
H5 | -1.222 | 0.705 | 2.313 |
Cl6 | 0.000 | 1.690 | -0.645 |
Cl7 | 1.463 | -0.845 | -0.645 |
Cl8 | -1.463 | -0.845 | -0.645 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9191 | 1.4781 | 1.4781 | 1.4781 | 3.0319 | 3.0319 | 3.0319 | C2 | 1.9191 | 2.7495 | 2.7495 | 2.7495 | 1.7924 | 1.7924 | 1.7924 | H3 | 1.4781 | 2.7495 | 2.4436 | 2.4436 | 4.2853 | 3.3485 | 3.3485 | H4 | 1.4781 | 2.7495 | 2.4436 | 2.4436 | 3.3485 | 3.3485 | 4.2853 | H5 | 1.4781 | 2.7495 | 2.4436 | 2.4436 | 3.3485 | 4.2853 | 3.3485 | Cl6 | 3.0319 | 1.7924 | 4.2853 | 3.3485 | 3.3485 | 2.9265 | 2.9265 | Cl7 | 3.0319 | 1.7924 | 3.3485 | 3.3485 | 4.2853 | 2.9265 | 2.9265 | Cl8 | 3.0319 | 1.7924 | 3.3485 | 4.2853 | 3.3485 | 2.9265 | 2.9265 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.499 | Si1 | C2 | Cl7 | 109.499 | |
Si1 | C2 | Cl8 | 109.499 | C2 | Si1 | H3 | 107.350 | |
C2 | Si1 | H4 | 107.350 | C2 | Si1 | H5 | 107.350 | |
H3 | Si1 | H4 | 111.507 | H3 | Si1 | H5 | 111.507 | |
H4 | Si1 | H5 | 111.507 | Cl6 | C2 | Cl7 | 109.443 | |
Cl6 | C2 | Cl8 | 109.443 | Cl7 | C2 | Cl8 | 109.443 |