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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 | -472.727801 |
| Energy at 298.15K | -472.731697 |
| HF Energy | -472.072758 |
| Nuclear repulsion energy | 262.016608 |
| 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 | 3146 | 3009 | 0.00 | |||
| 2 | Ag | 1511 | 1446 | 0.00 | |||
| 3 | Ag | 1165 | 1114 | 0.00 | |||
| 4 | Ag | 1110 | 1062 | 0.00 | |||
| 5 | Ag | 601 | 575 | 0.00 | |||
| 6 | Ag | 349 | 333 | 0.00 | |||
| 7 | Au | 1443 | 1380 | 56.97 | |||
| 8 | Au | 1225 | 1171 | 182.90 | |||
| 9 | Au | 185 | 177 | 3.93 | |||
| 10 | Au | 86 | 82 | 2.77 | |||
| 11 | Bg | 1463 | 1399 | 0.00 | |||
| 12 | Bg | 1187 | 1135 | 0.00 | |||
| 13 | Bg | 477 | 456 | 0.00 | |||
| 14 | Bu | 3161 | 3023 | 47.97 | |||
| 15 | Bu | 1372 | 1313 | 30.72 | |||
| 16 | Bu | 1146 | 1096 | 143.84 | |||
| 17 | Bu | 517 | 494 | 16.20 | |||
| 18 | Bu | 390 | 373 | 65.44 |
| A | B | C |
|---|---|---|
| 0.16069 | 0.10453 | 0.06703 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.252 | 0.716 | 0.000 |
| C2 | 0.252 | -0.716 | 0.000 |
| H3 | -1.342 | 0.749 | 0.000 |
| H4 | 1.342 | -0.749 | 0.000 |
| F5 | 0.252 | 1.347 | 1.133 |
| F6 | 0.252 | 1.347 | -1.133 |
| F7 | -0.252 | -1.347 | 1.133 |
| F8 | -0.252 | -1.347 | -1.133 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5186 | 1.0904 | 2.1649 | 1.3910 | 1.3910 | 2.3539 | 2.3539 | C2 | 1.5186 | 2.1649 | 1.0904 | 2.3539 | 2.3539 | 1.3910 | 1.3910 | H3 | 1.0904 | 2.1649 | 3.0733 | 2.0444 | 2.0444 | 2.6202 | 2.6202 | H4 | 2.1649 | 1.0904 | 3.0733 | 2.6202 | 2.6202 | 2.0444 | 2.0444 | F5 | 1.3910 | 2.3539 | 2.0444 | 2.6202 | 2.2661 | 2.7403 | 3.5560 | F6 | 1.3910 | 2.3539 | 2.0444 | 2.6202 | 2.2661 | 3.5560 | 2.7403 | F7 | 2.3539 | 1.3910 | 2.6202 | 2.0444 | 2.7403 | 3.5560 | 2.2661 | F8 | 2.3539 | 1.3910 | 2.6202 | 2.0444 | 3.5560 | 2.7403 | 2.2661 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 111.094 | C1 | C2 | F7 | 107.919 | |
| C1 | C2 | F8 | 107.919 | C2 | C1 | H3 | 111.094 | |
| C2 | C1 | F5 | 107.919 | C2 | C1 | F6 | 107.919 | |
| H3 | C1 | F5 | 110.368 | H3 | C1 | F6 | 110.368 | |
| H4 | C2 | F7 | 110.368 | H4 | C2 | F8 | 110.368 | |
| F5 | C1 | F6 | 109.093 | F7 | C2 | F8 | 109.093 |