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 | -2863.324021 |
Energy at 298.15K | -2863.330189 |
HF Energy | -2863.095402 |
Nuclear repulsion energy | 150.518227 |
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 | 2346 | 2229 | 64.84 | |||
2 | A1 | 993 | 944 | 443.69 | |||
3 | A1 | 436 | 415 | 45.77 | |||
4 | E | 2359 | 2242 | 109.07 | |||
4 | E | 2359 | 2242 | 109.07 | |||
5 | E | 996 | 946 | 82.68 | |||
5 | E | 996 | 946 | 82.68 | |||
6 | E | 666 | 633 | 27.24 | |||
6 | E | 666 | 633 | 27.24 |
A | B | C |
---|---|---|
2.86786 | 0.14226 | 0.14226 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -1.473 |
Br2 | 0.000 | 0.000 | 0.755 |
H3 | 0.000 | 1.394 | -1.936 |
H4 | 1.208 | -0.697 | -1.936 |
H5 | -1.208 | -0.697 | -1.936 |
Si1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.2276 | 1.4693 | 1.4693 | 1.4693 | Br2 | 2.2276 | 3.0308 | 3.0308 | 3.0308 | H3 | 1.4693 | 3.0308 | 2.4151 | 2.4151 | H4 | 1.4693 | 3.0308 | 2.4151 | 2.4151 | H5 | 1.4693 | 3.0308 | 2.4151 | 2.4151 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 108.386 | Br2 | Si1 | H4 | 108.386 | |
Br2 | Si1 | H5 | 108.386 | H3 | Si1 | H4 | 110.534 | |
H3 | Si1 | H5 | 110.534 | H4 | Si1 | H5 | 110.534 |