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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -3167.831021 |
Energy at 298.15K | -3167.835702 |
HF Energy | -3167.234973 |
Nuclear repulsion energy | 320.044850 |
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 | 3221 | 3056 | ||||
2 | A | 1365 | 1295 | ||||
3 | A | 1268 | 1203 | ||||
4 | A | 1132 | 1074 | ||||
5 | A | 807 | 766 | ||||
6 | A | 659 | 626 | ||||
7 | A | 426 | 404 | ||||
8 | A | 311 | 295 | ||||
9 | A | 230 | 218 |
A | B | C |
---|---|---|
0.21351 | 0.06636 | 0.05230 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.583 | 0.457 | 0.419 |
Br2 | -1.210 | -0.185 | -0.029 |
Cl3 | 1.833 | -0.688 | -0.069 |
F4 | 0.787 | 1.647 | -0.204 |
H5 | 0.617 | 0.590 | 1.495 |
C1 | Br2 | Cl3 | F4 | H5 | |
---|---|---|---|---|---|
C1 | 1.9556 | 1.7639 | 1.3587 | 1.0850 | Br2 | 1.9556 | 3.0845 | 2.7151 | 2.5021 | Cl3 | 1.7639 | 3.0845 | 2.5623 | 2.3574 | F4 | 1.3587 | 2.7151 | 2.5623 | 2.0076 | H5 | 1.0850 | 2.5021 | 2.3574 | 2.0076 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 111.945 | Br2 | C1 | F4 | 108.670 | |
Br2 | C1 | H5 | 107.255 | Cl3 | C1 | F4 | 109.604 | |
Cl3 | C1 | H5 | 109.359 | F4 | C1 | H5 | 109.970 |