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 | -5283.345358 |
Energy at 298.15K | |
HF Energy | -5282.658766 |
Nuclear repulsion energy | 478.866669 |
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' | 3160 | 3160 | ||||
2 | A' | 1298 | 1298 | ||||
3 | A' | 1047 | 1047 | ||||
4 | A' | 624 | 624 | ||||
5 | A' | 358 | 358 | ||||
6 | A' | 173 | 173 | ||||
7 | A" | 1196 | 1196 | ||||
8 | A" | 719 | 719 | ||||
9 | A" | 298 | 298 |
A | B | C |
---|---|---|
0.18140 | 0.04045 | 0.03382 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.106 | 0.785 | 0.000 |
H2 | -1.009 | 1.408 | 0.000 |
F3 | 1.007 | 1.590 | 0.000 |
Br4 | -0.106 | -0.292 | 1.614 |
Br5 | -0.106 | -0.292 | -1.614 |
C1 | H2 | F3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0973 | 1.3734 | 1.9402 | 1.9402 | H2 | 1.0973 | 2.0241 | 2.5122 | 2.5122 | F3 | 1.3734 | 2.0241 | 2.7174 | 2.7174 | Br4 | 1.9402 | 2.5122 | 2.7174 | 3.2278 | Br5 | 1.9402 | 2.5122 | 2.7174 | 3.2278 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 109.505 | H2 | C1 | Br4 | 108.380 | |
H2 | C1 | Br5 | 108.380 | F3 | C1 | Br4 | 108.983 | |
F3 | C1 | Br5 | 108.983 | Br4 | C1 | Br5 | 112.572 |