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 | -5737.212154 |
Energy at 298.15K | |
HF Energy | -5736.523178 |
Nuclear repulsion energy | 730.716177 |
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' | 1159 | 1086 | 151.93 | |||
2 | A' | 865 | 811 | 196.19 | |||
3 | A' | 475 | 445 | 1.61 | |||
4 | A' | 347 | 325 | 0.16 | |||
5 | A' | 277 | 259 | 0.09 | |||
6 | A' | 171 | 161 | 0.02 | |||
7 | A" | 780 | 731 | 198.45 | |||
8 | A" | 313 | 293 | 0.06 | |||
9 | A" | 206 | 194 | 0.03 |
A | B | C |
---|---|---|
0.06304 | 0.03609 | 0.02781 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.127 | 0.519 | 0.000 |
F2 | -1.268 | 1.239 | 0.000 |
Cl3 | 1.240 | 1.621 | 0.000 |
Br4 | -0.127 | -0.597 | 1.598 |
Br5 | -0.127 | -0.597 | -1.598 |
C1 | F2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3486 | 1.7565 | 1.9493 | 1.9493 | F2 | 1.3486 | 2.5370 | 2.6882 | 2.6882 | Cl3 | 1.7565 | 2.5370 | 3.0571 | 3.0571 | Br4 | 1.9493 | 2.6882 | 3.0571 | 3.1956 | Br5 | 1.9493 | 2.6882 | 3.0571 | 3.1956 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 108.874 | F2 | C1 | Br4 | 107.809 | |
F2 | C1 | Br5 | 107.809 | Cl3 | C1 | Br4 | 111.061 | |
Cl3 | C1 | Br5 | 111.061 | Br4 | C1 | Br5 | 110.105 |