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 | -3629.456459 |
Energy at 298.15K | -3629.460202 |
HF Energy | -3628.681691 |
Nuclear repulsion energy | 524.712040 |
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' | 1153 | 1101 | 187.18 | |||
2 | A' | 841 | 803 | 241.51 | |||
3 | A' | 518 | 495 | 1.81 | |||
4 | A' | 352 | 336 | 0.05 | |||
5 | A' | 317 | 303 | 0.11 | |||
6 | A' | 230 | 220 | 0.14 | |||
7 | A" | 891 | 851 | 235.56 | |||
8 | A" | 411 | 392 | 0.20 | |||
9 | A" | 214 | 205 | 0.04 |
A | B | C |
---|---|---|
0.08115 | 0.04958 | 0.03941 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.528 | 0.122 | 0.000 |
Br2 | -1.405 | 0.332 | 0.000 |
F3 | 1.070 | 1.345 | 0.000 |
Cl4 | 1.070 | -0.719 | 1.453 |
Cl5 | 1.070 | -0.719 | -1.453 |
C1 | Br2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.9452 | 1.3382 | 1.7644 | 1.7644 | Br2 | 1.9452 | 2.6750 | 3.0572 | 3.0572 | F3 | 1.3382 | 2.6750 | 2.5247 | 2.5247 | Cl4 | 1.7644 | 3.0572 | 2.5247 | 2.9069 | Cl5 | 1.7644 | 3.0572 | 2.5247 | 2.9069 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | F3 | 107.676 | Br2 | C1 | Cl4 | 110.908 | |
Br2 | C1 | Cl5 | 110.908 | F3 | C1 | Cl4 | 108.140 | |
F3 | C1 | Cl5 | 108.140 | Cl4 | C1 | Cl5 | 110.930 |