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 | -1707.091090 |
Energy at 298.15K | -1707.094272 |
HF Energy | -1706.803132 |
Nuclear repulsion energy | 419.326318 |
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 | 2215 | 2119 | 53.49 | |||
2 | A1 | 910 | 870 | 279.83 | |||
3 | A1 | 843 | 806 | 6.62 | |||
4 | A1 | 384 | 367 | 9.51 | |||
5 | A1 | 275 | 263 | 9.15 | |||
6 | A2 | 170 | 163 | 0.00 | |||
7 | E | 2247 | 2150 | 110.30 | |||
7 | E | 2247 | 2150 | 110.30 | |||
8 | E | 942 | 901 | 61.84 | |||
8 | E | 942 | 901 | 61.84 | |||
9 | E | 717 | 686 | 17.75 | |||
9 | E | 717 | 686 | 17.75 | |||
10 | E | 585 | 560 | 81.07 | |||
10 | E | 585 | 560 | 81.07 | |||
11 | E | 261 | 250 | 0.13 | |||
11 | E | 261 | 250 | 0.13 | |||
12 | E | 171 | 164 | 0.01 | |||
12 | E | 171 | 164 | 0.01 |
A | B | C |
---|---|---|
0.05065 | 0.05022 | 0.05022 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.942 |
C2 | 0.000 | 0.000 | -0.016 |
H3 | 0.000 | -1.434 | 2.375 |
H4 | 1.242 | 0.717 | 2.375 |
H5 | -1.242 | 0.717 | 2.375 |
Cl6 | 0.000 | 1.765 | -0.671 |
Cl7 | 1.528 | -0.882 | -0.671 |
Cl8 | -1.528 | -0.882 | -0.671 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9583 | 1.4982 | 1.4982 | 1.4982 | 3.1530 | 3.1530 | 3.1530 | C2 | 1.9583 | 2.7881 | 2.7881 | 2.7881 | 1.8820 | 1.8820 | 1.8820 | H3 | 1.4982 | 2.7881 | 2.4845 | 2.4845 | 4.4167 | 3.4517 | 3.4517 | H4 | 1.4982 | 2.7881 | 2.4845 | 2.4845 | 3.4517 | 3.4517 | 4.4167 | H5 | 1.4982 | 2.7881 | 2.4845 | 2.4845 | 3.4517 | 4.4167 | 3.4517 | Cl6 | 3.1530 | 1.8820 | 4.4167 | 3.4517 | 3.4517 | 3.0563 | 3.0563 | Cl7 | 3.1530 | 1.8820 | 3.4517 | 3.4517 | 4.4167 | 3.0563 | 3.0563 | Cl8 | 3.1530 | 1.8820 | 3.4517 | 4.4167 | 3.4517 | 3.0563 | 3.0563 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 110.354 | Si1 | C2 | Cl7 | 110.354 | |
Si1 | C2 | Cl8 | 110.354 | C2 | Si1 | H3 | 106.776 | |
C2 | Si1 | H4 | 106.776 | C2 | Si1 | H5 | 106.776 | |
H3 | Si1 | H4 | 112.026 | H3 | Si1 | H5 | 112.026 | |
H4 | Si1 | H5 | 112.026 | Cl6 | C2 | Cl7 | 108.574 | |
Cl6 | C2 | Cl8 | 108.574 | Cl7 | C2 | Cl8 | 108.574 |