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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -5283.272218 |
Energy at 298.15K | |
HF Energy | -5282.635691 |
Nuclear repulsion energy | 479.159861 |
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' | 3164 | 3045 | ||||
2 | A' | 1355 | 1304 | ||||
3 | A' | 1115 | 1073 | ||||
4 | A' | 628 | 605 | ||||
5 | A' | 361 | 347 | ||||
6 | A' | 172 | 166 | ||||
7 | A" | 1237 | 1190 | ||||
8 | A" | 718 | 691 | ||||
9 | A" | 302 | 290 |
A | B | C |
---|---|---|
0.18300 | 0.04036 | 0.03378 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.103 | 0.787 | 0.000 |
H2 | -1.008 | 1.393 | 0.000 |
F3 | 0.979 | 1.595 | 0.000 |
Br4 | -0.103 | -0.292 | 1.616 |
Br5 | -0.103 | -0.292 | -1.616 |
C1 | H2 | F3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0892 | 1.3502 | 1.9437 | 1.9437 | H2 | 1.0892 | 1.9972 | 2.5045 | 2.5045 | F3 | 1.3502 | 1.9972 | 2.7101 | 2.7101 | Br4 | 1.9437 | 2.5045 | 2.7101 | 3.2325 | Br5 | 1.9437 | 2.5045 | 2.7101 | 3.2325 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 109.456 | H2 | C1 | Br4 | 108.000 | |
H2 | C1 | Br5 | 108.000 | F3 | C1 | Br4 | 109.408 | |
F3 | C1 | Br5 | 109.408 | Br4 | C1 | Br5 | 112.514 |