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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 | -136.198242 |
| Energy at 298.15K | -136.199865 |
| HF Energy | -135.561536 |
| Nuclear repulsion energy | 229.774297 |
| 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 | 1203 | 1162 | 0.00 | |||
| 2 | Ag | 1008 | 974 | 0.00 | |||
| 3 | Ag | 617 | 596 | 0.00 | |||
| 4 | Ag | 408 | 394 | 0.00 | |||
| 5 | Ag | 326 | 315 | 0.00 | |||
| 6 | Ag | 238 | 230 | 0.00 | |||
| 7 | Au | 1045 | 1009 | 331.22 | |||
| 8 | Au | 342 | 331 | 1.18 | |||
| 9 | Au | 212 | 205 | 3.82 | |||
| 10 | Au | 62 | 60 | 1.07 | |||
| 11 | Bg | 1038 | 1003 | 0.00 | |||
| 12 | Bg | 495 | 478 | 0.00 | |||
| 13 | Bg | 295 | 285 | 0.00 | |||
| 14 | Bu | 1014 | 980 | 315.22 | |||
| 15 | Bu | 806 | 779 | 263.35 | |||
| 16 | Bu | 522 | 505 | 18.62 | |||
| 17 | Bu | 397 | 383 | 8.84 | |||
| 18 | Bu | 156 | 151 | 2.29 |
| A | B | C |
|---|---|---|
| 0.06700 | 0.03510 | 0.03168 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.261 | 0.750 | 0.000 |
| C2 | -0.261 | -0.750 | 0.000 |
| Cl3 | -1.089 | 1.988 | 0.000 |
| Cl4 | 1.089 | -1.988 | 0.000 |
| F5 | 1.089 | 0.941 | 1.146 |
| F6 | 1.089 | 0.941 | -1.146 |
| F7 | -1.089 | -0.941 | 1.146 |
| F8 | -1.089 | -0.941 | -1.146 |
| C1 | C2 | Cl3 | Cl4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5889 | 1.8324 | 2.8612 | 1.4270 | 1.4270 | 2.4490 | 2.4490 | C2 | 1.5889 | 2.8612 | 1.8324 | 2.4490 | 2.4490 | 1.4270 | 1.4270 | Cl3 | 1.8324 | 2.8612 | 4.5347 | 2.6758 | 2.6758 | 3.1454 | 3.1454 | Cl4 | 2.8612 | 1.8324 | 4.5347 | 3.1454 | 3.1454 | 2.6758 | 2.6758 | F5 | 1.4270 | 2.4490 | 2.6758 | 3.1454 | 2.2928 | 2.8786 | 3.6801 | F6 | 1.4270 | 2.4490 | 2.6758 | 3.1454 | 2.2928 | 3.6801 | 2.8786 | F7 | 2.4490 | 1.4270 | 3.1454 | 2.6758 | 2.8786 | 3.6801 | 2.2928 | F8 | 2.4490 | 1.4270 | 3.1454 | 2.6758 | 3.6801 | 2.8786 | 2.2928 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | Cl4 | 113.309 | C1 | C2 | F7 | 108.472 | |
| C1 | C2 | F8 | 108.472 | C2 | C1 | Cl3 | 113.309 | |
| C2 | C1 | F5 | 108.472 | C2 | C1 | F6 | 108.472 | |
| Cl3 | C1 | F5 | 109.735 | Cl3 | C1 | F6 | 109.735 | |
| Cl4 | C2 | F7 | 109.735 | Cl4 | C2 | F8 | 109.735 | |
| F5 | C1 | F6 | 106.906 | F7 | C2 | F8 | 106.906 |