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 | -1707.857564 |
Energy at 298.15K | -1707.860979 |
HF Energy | -1707.038373 |
Nuclear repulsion energy | 433.495352 |
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 | 2261 | 2196 | ||||
2 | A1 | 928 | 901 | ||||
3 | A1 | 877 | 852 | ||||
4 | A1 | 425 | 413 | ||||
5 | A1 | 283 | 275 | ||||
6 | A2 | 210 | 204 | ||||
7 | E | 2285 | 2219 | ||||
7 | E | 2285 | 2219 | ||||
8 | E | 939 | 912 | ||||
8 | E | 938 | 911 | ||||
9 | E | 759 | 737 | ||||
9 | E | 759 | 737 | ||||
10 | E | 610 | 593 | ||||
10 | E | 610 | 593 | ||||
11 | E | 271 | 264 | ||||
11 | E | 271 | 263 | ||||
12 | E | 166 | 161 | ||||
12 | E | 166 | 161 |
A | B | C |
---|---|---|
0.05448 | 0.05358 | 0.05358 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.889 |
C2 | 0.000 | 0.000 | -0.044 |
H3 | 0.000 | -1.422 | 2.320 |
H4 | 1.231 | 0.711 | 2.320 |
H5 | -1.231 | 0.711 | 2.320 |
Cl6 | 0.000 | 1.700 | -0.650 |
Cl7 | 1.473 | -0.850 | -0.650 |
Cl8 | -1.473 | -0.850 | -0.650 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9328 | 1.4856 | 1.4856 | 1.4856 | 3.0559 | 3.0559 | 3.0559 | C2 | 1.9328 | 2.7583 | 2.7583 | 2.7583 | 1.8052 | 1.8052 | 1.8052 | H3 | 1.4856 | 2.7583 | 2.4625 | 2.4625 | 4.3091 | 3.3639 | 3.3639 | H4 | 1.4856 | 2.7583 | 2.4625 | 2.4625 | 3.3639 | 3.3639 | 4.3091 | H5 | 1.4856 | 2.7583 | 2.4625 | 2.4625 | 3.3639 | 4.3091 | 3.3639 | Cl6 | 3.0559 | 1.8052 | 4.3091 | 3.3639 | 3.3639 | 2.9450 | 2.9450 | Cl7 | 3.0559 | 1.8052 | 3.3639 | 3.3639 | 4.3091 | 2.9450 | 2.9450 | Cl8 | 3.0559 | 1.8052 | 3.3639 | 4.3091 | 3.3639 | 2.9450 | 2.9450 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.628 | Si1 | C2 | Cl7 | 109.628 | |
Si1 | C2 | Cl8 | 109.628 | C2 | Si1 | H3 | 106.858 | |
C2 | Si1 | H4 | 106.858 | C2 | Si1 | H5 | 106.858 | |
H3 | Si1 | H4 | 111.953 | H3 | Si1 | H5 | 111.953 | |
H4 | Si1 | H5 | 111.953 | Cl6 | C2 | Cl7 | 109.314 | |
Cl6 | C2 | Cl8 | 109.314 | Cl7 | C2 | Cl8 | 109.314 |