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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1203.931193 |
Energy at 298.15K | -1203.933937 |
HF Energy | -1203.555312 |
Nuclear repulsion energy | 192.137284 |
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 | 2353 | 2251 | 72.61 | |||
2 | A1 | 988 | 945 | 139.76 | |||
3 | A1 | 554 | 530 | 50.96 | |||
4 | A1 | 198 | 189 | 5.32 | |||
5 | A2 | 758 | 725 | 0.00 | |||
6 | B1 | 2368 | 2265 | 99.01 | |||
7 | B1 | 621 | 594 | 55.97 | |||
8 | B2 | 929 | 889 | 322.46 | |||
9 | B2 | 625 | 598 | 131.54 |
A | B | C |
---|---|---|
0.47844 | 0.08463 | 0.07382 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.755 |
H2 | -1.227 | 0.000 | 1.576 |
H3 | 1.227 | 0.000 | 1.576 |
Cl4 | 0.000 | 1.675 | -0.404 |
Cl5 | 0.000 | -1.675 | -0.404 |
Si1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4762 | 1.4762 | 2.0366 | 2.0366 | H2 | 1.4762 | 2.4543 | 2.8686 | 2.8686 | H3 | 1.4762 | 2.4543 | 2.8686 | 2.8686 | Cl4 | 2.0366 | 2.8686 | 2.8686 | 3.3495 | Cl5 | 2.0366 | 2.8686 | 2.8686 | 3.3495 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 112.460 | H2 | Si1 | Cl4 | 108.438 | |
H2 | Si1 | Cl5 | 108.438 | H3 | Si1 | Cl4 | 108.438 | |
H3 | Si1 | Cl5 | 108.438 | Cl4 | Si1 | Cl5 | 110.640 |