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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 | C2H | 1Ag |
| hartrees | |
|---|---|
| Energy at 0K | -1386.266741 |
| Energy at 298.15K | -1386.268357 |
| HF Energy | -1385.466173 |
| Nuclear repulsion energy | 592.289718 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Ag | 1255 | 1217 | ||||
| 2 | Ag | 991 | 961 | ||||
| 3 | Ag | 651 | 631 | ||||
| 4 | Ag | 365 | 354 | ||||
| 5 | Ag | 343 | 332 | ||||
| 6 | Ag | 238 | 231 | ||||
| 7 | Au | 1283 | 1244 | ||||
| 8 | Au | 321 | 311 | ||||
| 9 | Au | 198 | 192 | ||||
| 10 | Au | 54 | 52 | ||||
| 11 | Bg | 1250 | 1212 | ||||
| 12 | Bg | 500 | 484 | ||||
| 13 | Bg | 284 | 275 | ||||
| 14 | Bu | 1149 | 1114 | ||||
| 15 | Bu | 749 | 726 | ||||
| 16 | Bu | 556 | 539 | ||||
| 17 | Bu | 372 | 361 | ||||
| 18 | Bu | 154 | 149 |
| A | B | C |
|---|---|---|
| 0.06970 | 0.03592 | 0.03255 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.227 | 0.734 | 0.000 |
| C2 | 0.227 | -0.734 | 0.000 |
| Cl3 | -2.126 | 0.772 | 0.000 |
| Cl4 | 2.126 | -0.772 | 0.000 |
| F5 | 0.227 | 1.367 | 1.127 |
| F6 | 0.227 | 1.367 | -1.127 |
| F7 | -0.227 | -1.367 | 1.127 |
| F8 | -0.227 | -1.367 | -1.127 |
| C1 | C2 | Cl3 | Cl4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5364 | 1.8987 | 2.7937 | 1.3709 | 1.3709 | 2.3846 | 2.3846 | C2 | 1.5364 | 2.7937 | 1.8987 | 2.3846 | 2.3846 | 1.3709 | 1.3709 | Cl3 | 1.8987 | 2.7937 | 4.5232 | 2.6764 | 2.6764 | 3.0744 | 3.0744 | Cl4 | 2.7937 | 1.8987 | 4.5232 | 3.0744 | 3.0744 | 2.6764 | 2.6764 | F5 | 1.3709 | 2.3846 | 2.6764 | 3.0744 | 2.2548 | 2.7725 | 3.5736 | F6 | 1.3709 | 2.3846 | 2.6764 | 3.0744 | 2.2548 | 3.5736 | 2.7725 | F7 | 2.3846 | 1.3709 | 3.0744 | 2.6764 | 2.7725 | 3.5736 | 2.2548 | F8 | 2.3846 | 1.3709 | 3.0744 | 2.6764 | 3.5736 | 2.7725 | 2.2548 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | Cl4 | 108.375 | C1 | C2 | F7 | 110.079 | |
| C1 | C2 | F8 | 110.079 | C2 | C1 | Cl3 | 108.375 | |
| C2 | C1 | F5 | 110.079 | C2 | C1 | F6 | 110.079 | |
| Cl3 | C1 | F5 | 108.807 | Cl3 | C1 | F6 | 108.807 | |
| Cl4 | C2 | F7 | 108.807 | Cl4 | C2 | F8 | 108.807 | |
| F5 | C1 | F6 | 110.640 | F7 | C2 | F8 | 110.640 |