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 | -1707.950094 |
Energy at 298.15K | -1707.953337 |
HF Energy | -1707.233279 |
Nuclear repulsion energy | 434.319684 |
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 | 3075 | 3075 | 0.39 | |||
2 | A1 | 1303 | 1303 | 15.19 | |||
3 | A1 | 768 | 768 | 80.09 | |||
4 | A1 | 449 | 449 | 20.42 | |||
5 | A1 | 231 | 231 | 13.93 | |||
6 | A2 | 167 | 167 | 0.00 | |||
7 | E | 3178 | 3178 | 1.24 | |||
7 | E | 3178 | 3178 | 1.24 | |||
8 | E | 1451 | 1451 | 2.65 | |||
8 | E | 1451 | 1451 | 2.65 | |||
9 | E | 824 | 824 | 84.99 | |||
9 | E | 824 | 824 | 84.98 | |||
10 | E | 590 | 590 | 150.71 | |||
10 | E | 590 | 590 | 150.72 | |||
11 | E | 215 | 215 | 4.80 | |||
11 | E | 215 | 215 | 4.80 | |||
12 | E | 154 | 154 | 0.48 | |||
12 | E | 154 | 154 | 0.48 |
A | B | C |
---|---|---|
0.05710 | 0.05710 | 0.04247 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.258 |
C2 | 0.000 | 0.000 | 2.117 |
Cl3 | 0.000 | 1.937 | -0.467 |
Cl4 | 1.678 | -0.969 | -0.467 |
Cl5 | -1.678 | -0.969 | -0.467 |
H6 | 0.000 | -1.037 | 2.494 |
H7 | 0.898 | 0.518 | 2.494 |
H8 | -0.898 | 0.518 | 2.494 |
Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.8596 | 2.0680 | 2.0680 | 2.0680 | 2.4654 | 2.4654 | 2.4654 | C2 | 1.8596 | 3.2292 | 3.2292 | 3.2292 | 1.1033 | 1.1033 | 1.1033 | Cl3 | 2.0680 | 3.2292 | 3.3551 | 3.3551 | 4.1965 | 3.4038 | 3.4038 | Cl4 | 2.0680 | 3.2292 | 3.3551 | 3.3551 | 3.4038 | 3.4038 | 4.1965 | Cl5 | 2.0680 | 3.2292 | 3.3551 | 3.3551 | 3.4038 | 4.1965 | 3.4038 | H6 | 2.4654 | 1.1033 | 4.1965 | 3.4038 | 3.4038 | 1.7958 | 1.7958 | H7 | 2.4654 | 1.1033 | 3.4038 | 3.4038 | 4.1965 | 1.7958 | 1.7958 | H8 | 2.4654 | 1.1033 | 3.4038 | 4.1965 | 3.4038 | 1.7958 | 1.7958 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 109.990 | Si1 | C2 | H7 | 109.990 | |
Si1 | C2 | H8 | 109.990 | C2 | Si1 | Cl3 | 110.496 | |
C2 | Si1 | Cl4 | 110.496 | C2 | Si1 | Cl5 | 110.496 | |
Cl3 | Si1 | Cl4 | 108.427 | Cl3 | Si1 | Cl5 | 108.427 | |
Cl4 | Si1 | Cl5 | 108.427 | H6 | C2 | H7 | 108.947 | |
H6 | C2 | H8 | 108.947 | H7 | C2 | H8 | 108.947 |