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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 | -475.728669 |
| Energy at 298.15K | -475.732645 |
| HF Energy | -474.669868 |
| Nuclear repulsion energy | 265.053848 |
| 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 | 3117 | 3014 | ||||
| 2 | Ag | 1485 | 1436 | ||||
| 3 | Ag | 1175 | 1136 | ||||
| 4 | Ag | 1115 | 1078 | ||||
| 5 | Ag | 623 | 603 | ||||
| 6 | Ag | 362 | 350 | ||||
| 7 | Au | 1365 | 1320 | ||||
| 8 | Au | 1178 | 1139 | ||||
| 9 | Au | 201 | 195 | ||||
| 10 | Au | 82 | 79 | ||||
| 11 | Bg | 1392 | 1346 | ||||
| 12 | Bg | 1145 | 1107 | ||||
| 13 | Bg | 483 | 467 | ||||
| 14 | Bu | 3127 | 3023 | ||||
| 15 | Bu | 1317 | 1273 | ||||
| 16 | Bu | 1137 | 1100 | ||||
| 17 | Bu | 541 | 523 | ||||
| 18 | Bu | 405 | 391 |
| A | B | C |
|---|---|---|
| 0.16824 | 0.10455 | 0.06827 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.245 | 0.722 | 0.000 |
| C2 | 0.245 | -0.722 | 0.000 |
| H3 | -1.349 | 0.778 | 0.000 |
| H4 | 1.349 | -0.778 | 0.000 |
| F5 | 0.245 | 1.347 | 1.106 |
| F6 | 0.245 | 1.347 | -1.106 |
| F7 | -0.245 | -1.347 | 1.106 |
| F8 | -0.245 | -1.347 | -1.106 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5254 | 1.1050 | 2.1889 | 1.3615 | 1.3615 | 2.3459 | 2.3459 | C2 | 1.5254 | 2.1889 | 1.1050 | 2.3459 | 2.3459 | 1.3615 | 1.3615 | H3 | 1.1050 | 2.1889 | 3.1141 | 2.0220 | 2.0220 | 2.6370 | 2.6370 | H4 | 2.1889 | 1.1050 | 3.1141 | 2.6370 | 2.6370 | 2.0220 | 2.0220 | F5 | 1.3615 | 2.3459 | 2.0220 | 2.6370 | 2.2119 | 2.7377 | 3.5195 | F6 | 1.3615 | 2.3459 | 2.0220 | 2.6370 | 2.2119 | 3.5195 | 2.7377 | F7 | 2.3459 | 1.3615 | 2.6370 | 2.0220 | 2.7377 | 3.5195 | 2.2119 | F8 | 2.3459 | 1.3615 | 2.6370 | 2.0220 | 3.5195 | 2.7377 | 2.2119 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 111.644 | C1 | C2 | F7 | 108.566 | |
| C1 | C2 | F8 | 108.566 | C2 | C1 | H3 | 111.644 | |
| C2 | C1 | F5 | 108.566 | C2 | C1 | F6 | 108.566 | |
| H3 | C1 | F5 | 109.684 | H3 | C1 | F6 | 109.684 | |
| H4 | C2 | F7 | 109.684 | H4 | C2 | F8 | 109.684 | |
| F5 | C1 | F6 | 108.634 | F7 | C2 | F8 | 108.634 |