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 | -55.866408 |
Energy at 298.15K | -55.869676 |
HF Energy | -55.230033 |
Nuclear repulsion energy | 81.671386 |
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 | 3073 | 2928 | 0.11 | |||
2 | A1 | 1344 | 1281 | 30.57 | |||
3 | A1 | 769 | 733 | 72.44 | |||
4 | A1 | 451 | 430 | 22.23 | |||
5 | A1 | 232 | 221 | 13.70 | |||
6 | A2 | 178 | 170 | 0.00 | |||
7 | E | 3185 | 3035 | 1.55 | |||
7 | E | 3185 | 3035 | 1.55 | |||
8 | E | 1496 | 1425 | 6.31 | |||
8 | E | 1496 | 1425 | 6.31 | |||
9 | E | 850 | 810 | 83.54 | |||
9 | E | 850 | 810 | 83.54 | |||
10 | E | 591 | 563 | 165.06 | |||
10 | E | 591 | 563 | 165.06 | |||
11 | E | 217 | 207 | 4.52 | |||
11 | E | 217 | 207 | 4.52 | |||
12 | E | 152 | 145 | 0.45 | |||
12 | E | 152 | 145 | 0.45 |
A | B | C |
---|---|---|
0.05744 | 0.05744 | 0.04280 |
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 | 2.116 |
Cl3 | 0.000 | 1.930 | -0.466 |
Cl4 | 1.671 | -0.965 | -0.466 |
Cl5 | -1.671 | -0.965 | -0.466 |
H6 | 0.000 | -1.029 | 2.489 |
H7 | 0.891 | 0.514 | 2.489 |
H8 | -0.891 | 0.514 | 2.489 |
Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.8577 | 2.0611 | 2.0611 | 2.0611 | 2.4565 | 2.4565 | 2.4565 | C2 | 1.8577 | 3.2232 | 3.2232 | 3.2232 | 1.0943 | 1.0943 | 1.0943 | Cl3 | 2.0611 | 3.2232 | 3.3424 | 3.3424 | 4.1813 | 3.3952 | 3.3952 | Cl4 | 2.0611 | 3.2232 | 3.3424 | 3.3424 | 3.3952 | 3.3952 | 4.1813 | Cl5 | 2.0611 | 3.2232 | 3.3424 | 3.3424 | 3.3952 | 4.1813 | 3.3952 | H6 | 2.4565 | 1.0943 | 4.1813 | 3.3952 | 3.3952 | 1.7819 | 1.7819 | H7 | 2.4565 | 1.0943 | 3.3952 | 3.3952 | 4.1813 | 1.7819 | 1.7819 | H8 | 2.4565 | 1.0943 | 3.3952 | 4.1813 | 3.3952 | 1.7819 | 1.7819 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | H6 | 109.927 | Si1 | C2 | H7 | 109.927 | |
Si1 | C2 | H8 | 109.927 | C2 | Si1 | Cl3 | 110.566 | |
C2 | Si1 | Cl4 | 110.566 | C2 | Si1 | Cl5 | 110.566 | |
Cl3 | Si1 | Cl4 | 108.354 | Cl3 | Si1 | Cl5 | 108.354 | |
Cl4 | Si1 | Cl5 | 108.354 | H6 | C2 | H7 | 109.012 | |
H6 | C2 | H8 | 109.012 | H7 | C2 | H8 | 109.012 |