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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 | -476.300928 |
| Energy at 298.15K | -476.294481 |
| HF Energy | -474.630757 |
| Nuclear repulsion energy | 269.761719 |
| 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 | 3320 | 3320 | 0.00 | |||
| 2 | Ag | 1643 | 1643 | 0.00 | |||
| 3 | Ag | 1277 | 1277 | 0.00 | |||
| 4 | Ag | 1213 | 1213 | 0.00 | |||
| 5 | Ag | 683 | 683 | 0.00 | |||
| 6 | Ag | 392 | 392 | 0.00 | |||
| 7 | Au | 1518 | 1518 | 82.82 | |||
| 8 | Au | 1295 | 1295 | 443.72 | |||
| 9 | Au | 219 | 219 | 3.37 | |||
| 10 | Au | 93 | 93 | 3.30 | |||
| 11 | Bg | 1547 | 1547 | 0.00 | |||
| 12 | Bg | 1267 | 1267 | 0.00 | |||
| 13 | Bg | 532 | 532 | 0.00 | |||
| 14 | Bu | 3331 | 3331 | 67.44 | |||
| 15 | Bu | 1451 | 1451 | 54.12 | |||
| 16 | Bu | 1249 | 1249 | 308.99 | |||
| 17 | Bu | 596 | 596 | 13.92 | |||
| 18 | Bu | 447 | 447 | 64.44 |
| A | B | C |
|---|---|---|
| 0.16939 | 0.10559 | 0.06886 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.242 | 0.718 | 0.000 |
| C2 | 0.242 | -0.718 | 0.000 |
| H3 | -1.321 | 0.785 | 0.000 |
| H4 | 1.321 | -0.785 | 0.000 |
| F5 | 0.242 | 1.332 | 1.080 |
| F6 | 0.242 | 1.332 | -1.080 |
| F7 | -0.242 | -1.332 | 1.080 |
| F8 | -0.242 | -1.332 | -1.080 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5154 | 1.0812 | 2.1686 | 1.3333 | 1.3333 | 2.3168 | 2.3168 | C2 | 1.5154 | 2.1686 | 1.0812 | 2.3168 | 2.3168 | 1.3333 | 1.3333 | H3 | 1.0812 | 2.1686 | 3.0737 | 1.9775 | 1.9775 | 2.6097 | 2.6097 | H4 | 2.1686 | 1.0812 | 3.0737 | 2.6097 | 2.6097 | 1.9775 | 1.9775 | F5 | 1.3333 | 2.3168 | 1.9775 | 2.6097 | 2.1598 | 2.7074 | 3.4633 | F6 | 1.3333 | 2.3168 | 1.9775 | 2.6097 | 2.1598 | 3.4633 | 2.7074 | F7 | 2.3168 | 1.3333 | 2.6097 | 1.9775 | 2.7074 | 3.4633 | 2.1598 | F8 | 2.3168 | 1.3333 | 2.6097 | 1.9775 | 3.4633 | 2.7074 | 2.1598 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 112.187 | C1 | C2 | F7 | 108.670 | |
| C1 | C2 | F8 | 108.670 | C2 | C1 | H3 | 112.187 | |
| C2 | C1 | F5 | 108.670 | C2 | C1 | F6 | 108.670 | |
| H3 | C1 | F5 | 109.522 | H3 | C1 | F6 | 109.522 | |
| H4 | C2 | F7 | 109.522 | H4 | C2 | F8 | 109.522 | |
| F5 | C1 | F6 | 108.180 | F7 | C2 | F8 | 108.180 |