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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 | -475.638038 |
| Energy at 298.15K | -475.642021 |
| HF Energy | -474.668826 |
| Nuclear repulsion energy | 264.626924 |
| 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 | 3219 | 3028 | 0.00 | |||
| 2 | Ag | 1504 | 1415 | 0.00 | |||
| 3 | Ag | 1188 | 1117 | 0.00 | |||
| 4 | Ag | 1121 | 1055 | 0.00 | |||
| 5 | Ag | 618 | 582 | 0.00 | |||
| 6 | Ag | 360 | 338 | 0.00 | |||
| 7 | Au | 1374 | 1292 | 34.02 | |||
| 8 | Au | 1155 | 1086 | 426.58 | |||
| 9 | Au | 207 | 195 | 2.57 | |||
| 10 | Au | 89 | 84 | 2.61 | |||
| 11 | Bg | 1405 | 1321 | 0.00 | |||
| 12 | Bg | 1119 | 1052 | 0.00 | |||
| 13 | Bg | 485 | 456 | 0.00 | |||
| 14 | Bu | 3229 | 3037 | 26.64 | |||
| 15 | Bu | 1343 | 1263 | 29.02 | |||
| 16 | Bu | 1132 | 1065 | 227.37 | |||
| 17 | Bu | 528 | 497 | 11.09 | |||
| 18 | Bu | 417 | 392 | 56.14 |
| A | B | C |
|---|---|---|
| 0.16710 | 0.10464 | 0.06814 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.250 | 0.717 | 0.000 |
| C2 | 0.250 | -0.717 | 0.000 |
| H3 | -1.335 | 0.790 | 0.000 |
| H4 | 1.335 | -0.790 | 0.000 |
| F5 | 0.250 | 1.346 | 1.110 |
| F6 | 0.250 | 1.346 | -1.110 |
| F7 | -0.250 | -1.346 | 1.110 |
| F8 | -0.250 | -1.346 | -1.110 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5185 | 1.0880 | 2.1870 | 1.3698 | 1.3698 | 2.3426 | 2.3426 | C2 | 1.5185 | 2.1870 | 1.0880 | 2.3426 | 2.3426 | 1.3698 | 1.3698 | H3 | 1.0880 | 2.1870 | 3.1028 | 2.0130 | 2.0130 | 2.6406 | 2.6406 | H4 | 2.1870 | 1.0880 | 3.1028 | 2.6406 | 2.6406 | 2.0130 | 2.0130 | F5 | 1.3698 | 2.3426 | 2.0130 | 2.6406 | 2.2196 | 2.7378 | 3.5246 | F6 | 1.3698 | 2.3426 | 2.0130 | 2.6406 | 2.2196 | 3.5246 | 2.7378 | F7 | 2.3426 | 1.3698 | 2.6406 | 2.0130 | 2.7378 | 3.5246 | 2.2196 | F8 | 2.3426 | 1.3698 | 2.6406 | 2.0130 | 3.5246 | 2.7378 | 2.2196 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 113.036 | C1 | C2 | F7 | 108.289 | |
| C1 | C2 | F8 | 108.289 | C2 | C1 | H3 | 113.036 | |
| C2 | C1 | F5 | 108.289 | C2 | C1 | F6 | 108.289 | |
| H3 | C1 | F5 | 109.439 | H3 | C1 | F6 | 109.439 | |
| H4 | C2 | F7 | 109.439 | H4 | C2 | F8 | 109.439 | |
| F5 | C1 | F6 | 108.230 | F7 | C2 | F8 | 108.230 |