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 | -5742.582247 |
Energy at 298.15K | |
HF Energy | -5741.644164 |
Nuclear repulsion energy | 730.522603 |
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' | 1154 | 1079 | 185.38 | |||
2 | A' | 846 | 791 | 206.14 | |||
3 | A' | 477 | 446 | 1.08 | |||
4 | A' | 356 | 333 | 0.03 | |||
5 | A' | 274 | 256 | 0.20 | |||
6 | A' | 165 | 154 | 0.06 | |||
7 | A" | 789 | 738 | 215.78 | |||
8 | A" | 321 | 300 | 0.02 | |||
9 | A" | 202 | 188 | 0.05 |
A | B | C |
---|---|---|
0.06318 | 0.03601 | 0.02770 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.131 | 0.509 | 0.000 |
F2 | -1.251 | 1.234 | 0.000 |
Cl3 | 1.249 | 1.621 | 0.000 |
Br4 | -0.131 | -0.596 | 1.602 |
Br5 | -0.131 | -0.596 | -1.602 |
C1 | F2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3337 | 1.7719 | 1.9462 | 1.9462 | F2 | 1.3337 | 2.5300 | 2.6773 | 2.6773 | Cl3 | 1.7719 | 2.5300 | 3.0632 | 3.0632 | Br4 | 1.9462 | 2.6773 | 3.0632 | 3.2038 | Br5 | 1.9462 | 2.6773 | 3.0632 | 3.2038 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 108.278 | F2 | C1 | Br4 | 107.963 | |
F2 | C1 | Br5 | 107.963 | Cl3 | C1 | Br4 | 110.862 | |
Cl3 | C1 | Br5 | 110.862 | Br4 | C1 | Br5 | 110.787 |