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 | -1707.992850 |
Energy at 298.15K | -1707.996271 |
HF Energy | -1707.105742 |
Nuclear repulsion energy | 439.174082 |
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 | 2299 | 2190 | 45.37 | |||
2 | A1 | 943 | 899 | 189.75 | |||
3 | A1 | 893 | 851 | 79.55 | |||
4 | A1 | 438 | 418 | 6.38 | |||
5 | A1 | 283 | 270 | 8.39 | |||
6 | A2 | 192 | 183 | 0.00 | |||
7 | E | 2320 | 2211 | 74.85 | |||
7 | E | 2320 | 2211 | 74.85 | |||
8 | E | 961 | 916 | 58.09 | |||
8 | E | 961 | 916 | 58.09 | |||
9 | E | 785 | 748 | 40.91 | |||
9 | E | 785 | 748 | 40.91 | |||
10 | E | 616 | 587 | 48.43 | |||
10 | E | 616 | 587 | 48.43 | |||
11 | E | 273 | 260 | 0.00 | |||
11 | E | 273 | 260 | 0.00 | |||
12 | E | 158 | 151 | 0.08 | |||
12 | E | 158 | 151 | 0.08 |
A | B | C |
---|---|---|
0.05604 | 0.05495 | 0.05495 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.868 |
C2 | 0.000 | 0.000 | -0.049 |
H3 | 0.000 | -1.411 | 2.299 |
H4 | 1.222 | 0.705 | 2.299 |
H5 | -1.222 | 0.705 | 2.299 |
Cl6 | 0.000 | 1.676 | -0.642 |
Cl7 | 1.452 | -0.838 | -0.642 |
Cl8 | -1.452 | -0.838 | -0.642 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9170 | 1.4749 | 1.4749 | 1.4749 | 3.0186 | 3.0186 | 3.0186 | C2 | 1.9170 | 2.7389 | 2.7389 | 2.7389 | 1.7782 | 1.7782 | 1.7782 | H3 | 1.4749 | 2.7389 | 2.4433 | 2.4433 | 4.2637 | 3.3294 | 3.3294 | H4 | 1.4749 | 2.7389 | 2.4433 | 2.4433 | 3.3294 | 3.3294 | 4.2637 | H5 | 1.4749 | 2.7389 | 2.4433 | 2.4433 | 3.3294 | 4.2637 | 3.3294 | Cl6 | 3.0186 | 1.7782 | 4.2637 | 3.3294 | 3.3294 | 2.9035 | 2.9035 | Cl7 | 3.0186 | 1.7782 | 3.3294 | 3.3294 | 4.2637 | 2.9035 | 2.9035 | Cl8 | 3.0186 | 1.7782 | 3.3294 | 4.2637 | 3.3294 | 2.9035 | 2.9035 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.490 | Si1 | C2 | Cl7 | 109.490 | |
Si1 | C2 | Cl8 | 109.490 | C2 | Si1 | H3 | 106.979 | |
C2 | Si1 | H4 | 106.978 | C2 | Si1 | H5 | 106.978 | |
H3 | Si1 | H4 | 111.845 | H3 | Si1 | H5 | 111.845 | |
H4 | Si1 | H5 | 111.845 | Cl6 | C2 | Cl7 | 109.453 | |
Cl6 | C2 | Cl8 | 109.453 | Cl7 | C2 | Cl8 | 109.453 |