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 | -2860.499361 |
Energy at 298.15K | -2860.505420 |
HF Energy | -2860.410564 |
Nuclear repulsion energy | 144.700001 |
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 | 2221 | 2125 | 77.41 | |||
2 | A1 | 942 | 901 | 403.22 | |||
3 | A1 | 393 | 376 | 27.23 | |||
4 | E | 2254 | 2156 | 143.70 | |||
4 | E | 2254 | 2156 | 143.70 | |||
5 | E | 944 | 903 | 71.97 | |||
5 | E | 944 | 903 | 71.97 | |||
6 | E | 640 | 612 | 32.65 | |||
6 | E | 640 | 612 | 32.65 |
A | B | C |
---|---|---|
2.73670 | 0.13090 | 0.13090 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -1.540 |
Br2 | 0.000 | 0.000 | 0.787 |
H3 | 0.000 | 1.427 | -1.991 |
H4 | 1.236 | -0.714 | -1.991 |
H5 | -1.236 | -0.714 | -1.991 |
Si1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.3273 | 1.4967 | 1.4967 | 1.4967 | Br2 | 2.3273 | 3.1228 | 3.1228 | 3.1228 | H3 | 1.4967 | 3.1228 | 2.4722 | 2.4722 | H4 | 1.4967 | 3.1228 | 2.4722 | 2.4722 | H5 | 1.4967 | 3.1228 | 2.4722 | 2.4722 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 107.506 | Br2 | Si1 | H4 | 107.506 | |
Br2 | Si1 | H5 | 107.506 | H3 | Si1 | H4 | 111.363 | |
H3 | Si1 | H5 | 111.363 | H4 | Si1 | H5 | 111.363 |