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 | -5283.265701 |
Energy at 298.15K | |
HF Energy | -5282.637275 |
Nuclear repulsion energy | 477.622747 |
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' | 3156 | 3052 | ||||
2 | A' | 1317 | 1273 | ||||
3 | A' | 1106 | 1069 | ||||
4 | A' | 620 | 599 | ||||
5 | A' | 355 | 344 | ||||
6 | A' | 171 | 166 | ||||
7 | A" | 1192 | 1153 | ||||
8 | A" | 708 | 684 | ||||
9 | A" | 296 | 286 |
A | B | C |
---|---|---|
0.18046 | 0.04023 | 0.03361 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.103 | 0.794 | 0.000 |
H2 | -1.027 | 1.392 | 0.000 |
F3 | 0.981 | 1.609 | 0.000 |
Br4 | -0.103 | -0.295 | 1.619 |
Br5 | -0.103 | -0.295 | -1.619 |
C1 | H2 | F3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.1008 | 1.3562 | 1.9506 | 1.9506 | H2 | 1.1008 | 2.0195 | 2.5136 | 2.5136 | F3 | 1.3562 | 2.0195 | 2.7238 | 2.7238 | Br4 | 1.9506 | 2.5136 | 2.7238 | 3.2375 | Br5 | 1.9506 | 2.5136 | 2.7238 | 3.2375 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 110.126 | H2 | C1 | Br4 | 107.644 | |
H2 | C1 | Br5 | 107.644 | F3 | C1 | Br4 | 109.606 | |
F3 | C1 | Br5 | 109.606 | Br4 | C1 | Br5 | 112.171 |