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 | -5278.268795 |
Energy at 298.15K | |
HF Energy | -5277.638911 |
Nuclear repulsion energy | 479.735008 |
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' | 3189 | 3189 | ||||
2 | A' | 1342 | 1342 | ||||
3 | A' | 1128 | 1128 | ||||
4 | A' | 620 | 620 | ||||
5 | A' | 352 | 352 | ||||
6 | A' | 177 | 177 | ||||
7 | A" | 1216 | 1216 | ||||
8 | A" | 705 | 705 | ||||
9 | A" | 295 | 295 |
A | B | C |
---|---|---|
0.18030 | 0.04079 | 0.03402 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.105 | 0.803 | 0.000 |
H2 | -1.010 | 1.410 | 0.000 |
F3 | 0.996 | 1.597 | 0.000 |
Br4 | -0.105 | -0.294 | 1.607 |
Br5 | -0.105 | -0.294 | -1.607 |
C1 | H2 | F3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0894 | 1.3572 | 1.9462 | 1.9462 | H2 | 1.0894 | 2.0144 | 2.5111 | 2.5111 | F3 | 1.3572 | 2.0144 | 2.7154 | 2.7154 | Br4 | 1.9462 | 2.5111 | 2.7154 | 3.2144 | Br5 | 1.9462 | 2.5111 | 2.7154 | 3.2144 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 110.360 | H2 | C1 | Br4 | 108.298 | |
H2 | C1 | Br5 | 108.298 | F3 | C1 | Br4 | 109.268 | |
F3 | C1 | Br5 | 109.268 | Br4 | C1 | Br5 | 111.339 |