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 | -750.450962 |
Energy at 298.15K | |
HF Energy | -750.187704 |
Nuclear repulsion energy | 86.051553 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | ?a | 997 | 945 | ||||
2 | ?a | 985 | 935 | ||||
3 | ?a | 985 | 934 | ||||
4 | A1 | 2316 | 2197 | ||||
4 | A1 | 562 | 533 | ||||
5 | E | 2332 | 2212 | ||||
5 | E | 2332 | 2212 | ||||
6 | E | 679 | 644 | ||||
6 | E | 679 | 644 |
A | B | C |
---|---|---|
2.86734 | 0.21947 | 0.21947 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -0.991 |
Cl2 | 0.000 | 0.000 | 1.074 |
H3 | 0.000 | 1.394 | -1.463 |
H4 | 1.208 | -0.697 | -1.463 |
H5 | -1.208 | -0.697 | -1.463 |
Si1 | Cl2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.0654 | 1.4722 | 1.4722 | 1.4722 | Cl2 | 2.0654 | 2.8953 | 2.8953 | 2.8953 | H3 | 1.4722 | 2.8953 | 2.4153 | 2.4153 | H4 | 1.4722 | 2.8953 | 2.4153 | 2.4153 | H5 | 1.4722 | 2.8953 | 2.4153 | 2.4153 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | H3 | 108.699 | Cl2 | Si1 | H4 | 108.699 | |
Cl2 | Si1 | H5 | 108.699 | H3 | Si1 | H4 | 110.232 | |
H3 | Si1 | H5 | 110.232 | H4 | Si1 | H5 | 110.232 |