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 | -1699.681859 |
Energy at 298.15K | -1699.685320 |
HF Energy | -1699.057230 |
Nuclear repulsion energy | 434.184644 |
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 | 2369 | 2246 | 41.70 | |||
2 | A1 | 975 | 924 | 278.41 | |||
3 | A1 | 901 | 854 | 20.90 | |||
4 | A1 | 418 | 396 | 7.95 | |||
5 | A1 | 289 | 274 | 8.97 | |||
6 | A2 | 214 | 203 | 0.00 | |||
7 | E | 2391 | 2267 | 80.18 | |||
7 | E | 2391 | 2267 | 80.18 | |||
8 | E | 982 | 931 | 62.79 | |||
8 | E | 982 | 931 | 62.79 | |||
9 | E | 750 | 711 | 14.82 | |||
9 | E | 750 | 711 | 14.82 | |||
10 | E | 623 | 591 | 90.60 | |||
10 | E | 623 | 591 | 90.60 | |||
11 | E | 276 | 261 | 0.03 | |||
11 | E | 276 | 261 | 0.03 | |||
12 | E | 174 | 165 | 0.00 | |||
12 | E | 174 | 165 | 0.00 |
A | B | C |
---|---|---|
0.05432 | 0.05392 | 0.05392 |
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 | -0.035 |
H3 | 0.000 | -1.409 | 2.310 |
H4 | 1.221 | 0.705 | 2.310 |
H5 | -1.221 | 0.705 | 2.310 |
Cl6 | 0.000 | 1.703 | -0.646 |
Cl7 | 1.475 | -0.852 | -0.646 |
Cl8 | -1.475 | -0.852 | -0.646 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9076 | 1.4758 | 1.4758 | 1.4758 | 3.0402 | 3.0402 | 3.0402 | C2 | 1.9076 | 2.7364 | 2.7364 | 2.7364 | 1.8094 | 1.8094 | 1.8094 | H3 | 1.4758 | 2.7364 | 2.4410 | 2.4410 | 4.2927 | 3.3506 | 3.3506 | H4 | 1.4758 | 2.7364 | 2.4410 | 2.4410 | 3.3506 | 3.3506 | 4.2927 | H5 | 1.4758 | 2.7364 | 2.4410 | 2.4410 | 3.3506 | 4.2927 | 3.3506 | Cl6 | 3.0402 | 1.8094 | 4.2927 | 3.3506 | 3.3506 | 2.9500 | 2.9500 | Cl7 | 3.0402 | 1.8094 | 3.3506 | 3.3506 | 4.2927 | 2.9500 | 2.9500 | Cl8 | 3.0402 | 1.8094 | 3.3506 | 4.2927 | 3.3506 | 2.9500 | 2.9500 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.728 | Si1 | C2 | Cl7 | 109.728 | |
Si1 | C2 | Cl8 | 109.728 | C2 | Si1 | H3 | 107.263 | |
C2 | Si1 | H4 | 107.263 | C2 | Si1 | H5 | 107.263 | |
H3 | Si1 | H4 | 111.586 | H3 | Si1 | H5 | 111.586 | |
H4 | Si1 | H5 | 111.586 | Cl6 | C2 | Cl7 | 109.214 | |
Cl6 | C2 | Cl8 | 109.214 | Cl7 | C2 | Cl8 | 109.214 |