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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 | -475.930516 |
| Energy at 298.15K | -475.934565 |
| HF Energy | -474.836667 |
| Nuclear repulsion energy | 266.138913 |
| 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 | 3172 | 3007 | 0.00 | |||
| 2 | Ag | 1508 | 1430 | 0.00 | |||
| 3 | Ag | 1186 | 1125 | 0.00 | |||
| 4 | Ag | 1137 | 1078 | 0.00 | |||
| 5 | Ag | 637 | 603 | 0.00 | |||
| 6 | Ag | 366 | 347 | 0.00 | |||
| 7 | Au | 1400 | 1327 | 33.67 | |||
| 8 | Au | 1169 | 1109 | 421.15 | |||
| 9 | Au | 209 | 198 | 2.91 | |||
| 10 | Au | 84 | 80 | 2.64 | |||
| 11 | Bg | 1433 | 1358 | 0.00 | |||
| 12 | Bg | 1138 | 1079 | 0.00 | |||
| 13 | Bg | 491 | 466 | 0.00 | |||
| 14 | Bu | 3184 | 3018 | 37.45 | |||
| 15 | Bu | 1363 | 1292 | 31.04 | |||
| 16 | Bu | 1152 | 1092 | 232.20 | |||
| 17 | Bu | 551 | 523 | 10.16 | |||
| 18 | Bu | 425 | 403 | 55.30 |
| A | B | C |
|---|---|---|
| 0.17025 | 0.10493 | 0.06870 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.245 | 0.721 | 0.000 |
| C2 | 0.245 | -0.721 | 0.000 |
| H3 | -1.332 | 0.785 | 0.000 |
| H4 | 1.332 | -0.785 | 0.000 |
| F5 | 0.245 | 1.345 | 1.100 |
| F6 | 0.245 | 1.345 | -1.100 |
| F7 | -0.245 | -1.345 | 1.100 |
| F8 | -0.245 | -1.345 | -1.100 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5224 | 1.0891 | 2.1805 | 1.3556 | 1.3556 | 2.3397 | 2.3397 | C2 | 1.5224 | 2.1805 | 1.0891 | 2.3397 | 2.3397 | 1.3556 | 1.3556 | H3 | 1.0891 | 2.1805 | 3.0925 | 2.0019 | 2.0019 | 2.6320 | 2.6320 | H4 | 2.1805 | 1.0891 | 3.0925 | 2.6320 | 2.6320 | 2.0019 | 2.0019 | F5 | 1.3556 | 2.3397 | 2.0019 | 2.6320 | 2.1990 | 2.7333 | 3.5080 | F6 | 1.3556 | 2.3397 | 2.0019 | 2.6320 | 2.1990 | 3.5080 | 2.7333 | F7 | 2.3397 | 1.3556 | 2.6320 | 2.0019 | 2.7333 | 3.5080 | 2.1990 | F8 | 2.3397 | 1.3556 | 2.6320 | 2.0019 | 3.5080 | 2.7333 | 2.1990 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 112.158 | C1 | C2 | F7 | 108.638 | |
| C1 | C2 | F8 | 108.638 | C2 | C1 | H3 | 112.158 | |
| C2 | C1 | F5 | 108.638 | C2 | C1 | F6 | 108.638 | |
| H3 | C1 | F5 | 109.463 | H3 | C1 | F6 | 109.463 | |
| H4 | C2 | F7 | 109.463 | H4 | C2 | F8 | 109.463 | |
| F5 | C1 | F6 | 108.404 | F7 | C2 | F8 | 108.404 |