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 | -1709.065668 |
Energy at 298.15K | -1709.068813 |
HF Energy | -1708.961756 |
Nuclear repulsion energy | 421.072948 |
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 | 2217 | 2217 | 49.62 | |||
2 | A1 | 895 | 895 | 241.77 | |||
3 | A1 | 844 | 844 | 14.50 | |||
4 | A1 | 387 | 387 | 10.75 | |||
5 | A1 | 274 | 274 | 10.02 | |||
6 | A2 | 168 | 168 | 0.00 | |||
7 | E | 2251 | 2251 | 101.73 | |||
7 | E | 2251 | 2251 | 101.74 | |||
8 | E | 929 | 929 | 55.84 | |||
8 | E | 929 | 929 | 55.83 | |||
9 | E | 705 | 705 | 28.03 | |||
9 | E | 705 | 705 | 28.02 | |||
10 | E | 579 | 579 | 98.39 | |||
10 | E | 579 | 579 | 98.37 | |||
11 | E | 261 | 261 | 0.08 | |||
11 | E | 261 | 261 | 0.08 | |||
12 | E | 168 | 168 | 0.00 | |||
12 | E | 168 | 168 | 0.00 |
A | B | C |
---|---|---|
0.05107 | 0.05064 | 0.05064 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.934 |
C2 | 0.000 | 0.000 | -0.018 |
H3 | 0.000 | -1.429 | 2.366 |
H4 | 1.237 | 0.714 | 2.366 |
H5 | -1.237 | 0.714 | 2.366 |
Cl6 | 0.000 | 1.757 | -0.668 |
Cl7 | 1.522 | -0.879 | -0.668 |
Cl8 | -1.522 | -0.879 | -0.668 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9515 | 1.4927 | 1.4927 | 1.4927 | 3.1398 | 3.1398 | 3.1398 | C2 | 1.9515 | 2.7793 | 2.7793 | 2.7793 | 1.8737 | 1.8737 | 1.8737 | H3 | 1.4927 | 2.7793 | 2.4745 | 2.4745 | 4.3997 | 3.4390 | 3.4390 | H4 | 1.4927 | 2.7793 | 2.4745 | 2.4745 | 3.4390 | 3.4390 | 4.3997 | H5 | 1.4927 | 2.7793 | 2.4745 | 2.4745 | 3.4390 | 4.3997 | 3.4390 | Cl6 | 3.1398 | 1.8737 | 4.3997 | 3.4390 | 3.4390 | 3.0435 | 3.0435 | Cl7 | 3.1398 | 1.8737 | 3.4390 | 3.4390 | 4.3997 | 3.0435 | 3.0435 | Cl8 | 3.1398 | 1.8737 | 3.4390 | 4.3997 | 3.4390 | 3.0435 | 3.0435 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 110.315 | Si1 | C2 | Cl7 | 110.315 | |
Si1 | C2 | Cl8 | 110.315 | C2 | Si1 | H3 | 106.842 | |
C2 | Si1 | H4 | 106.842 | C2 | Si1 | H5 | 106.842 | |
H3 | Si1 | H4 | 111.967 | H3 | Si1 | H5 | 111.967 | |
H4 | Si1 | H5 | 111.967 | Cl6 | C2 | Cl7 | 108.614 | |
Cl6 | C2 | Cl8 | 108.614 | Cl7 | C2 | Cl8 | 108.614 |