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 | -5283.282567 |
Energy at 298.15K | |
HF Energy | -5282.637558 |
Nuclear repulsion energy | 478.278625 |
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' | 3168 | 3038 | ||||
2 | A' | 1323 | 1268 | ||||
3 | A' | 1119 | 1073 | ||||
4 | A' | 619 | 594 | ||||
5 | A' | 358 | 344 | ||||
6 | A' | 172 | 165 | ||||
7 | A" | 1194 | 1145 | ||||
8 | A" | 711 | 681 | ||||
9 | A" | 298 | 285 |
A | B | C |
---|---|---|
0.18125 | 0.04031 | 0.03370 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.103 | 0.792 | 0.000 |
H2 | -1.025 | 1.390 | 0.000 |
F3 | 0.980 | 1.605 | 0.000 |
Br4 | -0.103 | -0.294 | 1.617 |
Br5 | -0.103 | -0.294 | -1.617 |
C1 | H2 | F3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0989 | 1.3534 | 1.9480 | 1.9480 | H2 | 1.0989 | 2.0158 | 2.5101 | 2.5101 | F3 | 1.3534 | 2.0158 | 2.7189 | 2.7189 | Br4 | 1.9480 | 2.5101 | 2.7189 | 3.2341 | Br5 | 1.9480 | 2.5101 | 2.7189 | 3.2341 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 110.140 | H2 | C1 | Br4 | 107.652 | |
H2 | C1 | Br5 | 107.652 | F3 | C1 | Br4 | 109.567 | |
F3 | C1 | Br5 | 109.567 | Br4 | C1 | Br5 | 112.221 |