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 | -3629.610111 |
Energy at 298.15K | -3629.613817 |
HF Energy | -3628.741309 |
Nuclear repulsion energy | 523.367637 |
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' | 1147 | 1088 | 191.70 | |||
2 | A' | 835 | 792 | 234.81 | |||
3 | A' | 514 | 488 | 1.84 | |||
4 | A' | 348 | 330 | 0.06 | |||
5 | A' | 312 | 296 | 0.08 | |||
6 | A' | 224 | 212 | 0.07 | |||
7 | A" | 881 | 836 | 214.22 | |||
8 | A" | 407 | 386 | 0.22 | |||
9 | A" | 209 | 198 | 0.04 |
A | B | C |
---|---|---|
0.08055 | 0.04940 | 0.03920 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.528 | 0.125 | 0.000 |
Br2 | -1.408 | 0.333 | 0.000 |
F3 | 1.072 | 1.347 | 0.000 |
Cl4 | 1.072 | -0.722 | 1.460 |
Cl5 | 1.072 | -0.722 | -1.460 |
C1 | Br2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.9469 | 1.3378 | 1.7729 | 1.7729 | Br2 | 1.9469 | 2.6791 | 3.0646 | 3.0646 | F3 | 1.3378 | 2.6791 | 2.5320 | 2.5320 | Cl4 | 1.7729 | 3.0646 | 2.5320 | 2.9195 | Cl5 | 1.7729 | 3.0646 | 2.5320 | 2.9195 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | F3 | 107.855 | Br2 | C1 | Cl4 | 110.855 | |
Br2 | C1 | Cl5 | 110.855 | F3 | C1 | Cl4 | 108.154 | |
F3 | C1 | Cl5 | 108.154 | Cl4 | C1 | Cl5 | 110.841 |