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 | -3170.755668 |
Energy at 298.15K | -3170.760416 |
HF Energy | -3169.903265 |
Nuclear repulsion energy | 323.196852 |
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 | 3198 | 2986 | 1.88 | |||
2 | A | 1370 | 1279 | 15.94 | |||
3 | A | 1262 | 1179 | 70.20 | |||
4 | A | 1161 | 1084 | 176.57 | |||
5 | A | 824 | 769 | 173.19 | |||
6 | A | 687 | 641 | 38.71 | |||
7 | A | 437 | 408 | 0.96 | |||
8 | A | 326 | 305 | 0.24 | |||
9 | A | 231 | 215 | 0.04 |
A | B | C |
---|---|---|
0.21683 | 0.06774 | 0.05330 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.564 | 0.460 | 0.409 |
Br2 | -1.196 | -0.186 | -0.028 |
Cl3 | 1.820 | -0.680 | -0.067 |
F4 | 0.771 | 1.635 | -0.201 |
H5 | 0.609 | 0.593 | 1.482 |
C1 | Br2 | Cl3 | F4 | H5 | |
---|---|---|---|---|---|
C1 | 1.9258 | 1.7616 | 1.3398 | 1.0817 | Br2 | 1.9258 | 3.0564 | 2.6864 | 2.4786 | Cl3 | 1.7616 | 3.0564 | 2.5451 | 2.3422 | F4 | 1.3398 | 2.6864 | 2.5451 | 1.9861 | H5 | 1.0817 | 2.4786 | 2.3422 | 1.9861 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 111.889 | Br2 | C1 | F4 | 109.388 | |
Br2 | C1 | H5 | 107.670 | Cl3 | C1 | F4 | 109.547 | |
Cl3 | C1 | H5 | 108.555 | F4 | C1 | H5 | 109.755 |