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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 | -468.284726 |
| Energy at 298.15K | -468.288185 |
| HF Energy | -468.115376 |
| Nuclear repulsion energy | 255.478434 |
| 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 | 3307 | 2883 | 0.00 | |||
| 2 | Ag | 1541 | 1344 | 0.00 | |||
| 3 | Ag | 1207 | 1052 | 0.00 | |||
| 4 | Ag | 1087 | 947 | 0.00 | |||
| 5 | Ag | 610 | 532 | 0.00 | |||
| 6 | Ag | 328 | 286 | 0.00 | |||
| 7 | Au | 1484 | 1294 | 55.78 | |||
| 8 | Au | 1294 | 1128 | 31.87 | |||
| 9 | Au | 169 | 147 | 0.64 | |||
| 10 | Au | 28 | 25 | 1.04 | |||
| 11 | Bg | 1530 | 1334 | 0.00 | |||
| 12 | Bg | 1292 | 1126 | 0.00 | |||
| 13 | Bg | 463 | 403 | 0.00 | |||
| 14 | Bu | 3314 | 2890 | 30.60 | |||
| 15 | Bu | 1383 | 1205 | 68.45 | |||
| 16 | Bu | 1216 | 1061 | 40.61 | |||
| 17 | Bu | 510 | 444 | 11.22 | |||
| 18 | Bu | 405 | 353 | 18.72 |
| A | B | C |
|---|---|---|
| 0.16048 | 0.09397 | 0.06252 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.245 | 0.773 | 0.000 |
| C2 | 0.245 | -0.773 | 0.000 |
| H3 | -1.374 | 0.797 | 0.000 |
| H4 | 1.374 | -0.797 | 0.000 |
| F5 | 0.245 | 1.423 | 1.133 |
| F6 | 0.245 | 1.423 | -1.133 |
| F7 | -0.245 | -1.423 | 1.133 |
| F8 | -0.245 | -1.423 | -1.133 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.6223 | 1.1291 | 2.2555 | 1.3957 | 1.3957 | 2.4718 | 2.4718 | C2 | 1.6223 | 2.2555 | 1.1291 | 2.4718 | 2.4718 | 1.3957 | 1.3957 | H3 | 1.1291 | 2.2555 | 3.1769 | 2.0734 | 2.0734 | 2.7366 | 2.7366 | H4 | 2.2555 | 1.1291 | 3.1769 | 2.7366 | 2.7366 | 2.0734 | 2.0734 | F5 | 1.3957 | 2.4718 | 2.0734 | 2.7366 | 2.2670 | 2.8886 | 3.6720 | F6 | 1.3957 | 2.4718 | 2.0734 | 2.7366 | 2.2670 | 3.6720 | 2.8886 | F7 | 2.4718 | 1.3957 | 2.7366 | 2.0734 | 2.8886 | 3.6720 | 2.2670 | F8 | 2.4718 | 1.3957 | 2.7366 | 2.0734 | 3.6720 | 2.8886 | 2.2670 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 108.801 | C1 | C2 | F7 | 109.746 | |
| C1 | C2 | F8 | 109.746 | C2 | C1 | H3 | 108.801 | |
| C2 | C1 | F5 | 109.746 | C2 | C1 | F6 | 109.746 | |
| H3 | C1 | F5 | 109.963 | H3 | C1 | F6 | 109.963 | |
| H4 | C2 | F7 | 109.963 | H4 | C2 | F8 | 109.963 | |
| F5 | C1 | F6 | 108.613 | F7 | C2 | F8 | 108.613 |