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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 | -475.244893 |
| Energy at 298.15K | -475.248550 |
| HF Energy | -474.607726 |
| Nuclear repulsion energy | 255.303648 |
| 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 | 3212 | 3101 | 0.00 | |||
| 2 | Ag | 1442 | 1392 | 0.00 | |||
| 3 | Ag | 1154 | 1114 | 0.00 | |||
| 4 | Ag | 1010 | 975 | 0.00 | |||
| 5 | Ag | 555 | 535 | 0.00 | |||
| 6 | Ag | 329 | 318 | 0.00 | |||
| 7 | Au | 1319 | 1273 | 11.73 | |||
| 8 | Au | 1028 | 992 | 328.35 | |||
| 9 | Au | 195 | 188 | 5.04 | |||
| 10 | Au | 73 | 70 | 4.52 | |||
| 11 | Bg | 1346 | 1299 | 0.00 | |||
| 12 | Bg | 985 | 951 | 0.00 | |||
| 13 | Bg | 444 | 428 | 0.00 | |||
| 14 | Bu | 3221 | 3109 | 22.17 | |||
| 15 | Bu | 1305 | 1260 | 23.85 | |||
| 16 | Bu | 1011 | 976 | 173.65 | |||
| 17 | Bu | 468 | 451 | 15.78 | |||
| 18 | Bu | 393 | 379 | 79.65 |
| A | B | C |
|---|---|---|
| 0.15441 | 0.09823 | 0.06357 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.265 | 0.724 | 0.000 |
| C2 | 0.265 | -0.724 | 0.000 |
| H3 | -1.356 | 0.816 | 0.000 |
| H4 | 1.356 | -0.816 | 0.000 |
| F5 | 0.265 | 1.391 | 1.155 |
| F6 | 0.265 | 1.391 | -1.155 |
| F7 | -0.265 | -1.391 | 1.155 |
| F8 | -0.265 | -1.391 | -1.155 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5416 | 1.0947 | 2.2354 | 1.4351 | 1.4351 | 2.4094 | 2.4094 | C2 | 1.5416 | 2.2354 | 1.0947 | 2.4094 | 2.4094 | 1.4351 | 1.4351 | H3 | 1.0947 | 2.2354 | 3.1645 | 2.0716 | 2.0716 | 2.7189 | 2.7189 | H4 | 2.2354 | 1.0947 | 3.1645 | 2.7189 | 2.7189 | 2.0716 | 2.0716 | F5 | 1.4351 | 2.4094 | 2.0716 | 2.7189 | 2.3100 | 2.8315 | 3.6542 | F6 | 1.4351 | 2.4094 | 2.0716 | 2.7189 | 2.3100 | 3.6542 | 2.8315 | F7 | 2.4094 | 1.4351 | 2.7189 | 2.0716 | 2.8315 | 3.6542 | 2.3100 | F8 | 2.4094 | 1.4351 | 2.7189 | 2.0716 | 3.6542 | 2.8315 | 2.3100 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 114.915 | C1 | C2 | F7 | 108.028 | |
| C1 | C2 | F8 | 108.028 | C2 | C1 | H3 | 114.915 | |
| C2 | C1 | F5 | 108.028 | C2 | C1 | F6 | 108.028 | |
| H3 | C1 | F5 | 109.204 | H3 | C1 | F6 | 109.204 | |
| H4 | C2 | F7 | 109.204 | H4 | C2 | F8 | 109.204 | |
| F5 | C1 | F6 | 107.186 | F7 | C2 | F8 | 107.186 |