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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 | -475.868080 |
| Energy at 298.15K | -475.872148 |
| HF Energy | -474.778387 |
| Nuclear repulsion energy | 266.583319 |
| 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 | 3173 | 3015 | 0.00 | |||
| 2 | Ag | 1515 | 1439 | 0.00 | |||
| 3 | Ag | 1198 | 1138 | 0.00 | |||
| 4 | Ag | 1140 | 1083 | 0.00 | |||
| 5 | Ag | 637 | 605 | 0.00 | |||
| 6 | Ag | 370 | 351 | 0.00 | |||
| 7 | Au | 1406 | 1336 | 50.29 | |||
| 8 | Au | 1190 | 1131 | 386.02 | |||
| 9 | Au | 212 | 201 | 2.84 | |||
| 10 | Au | 89 | 84 | 2.23 | |||
| 11 | Bg | 1432 | 1361 | 0.00 | |||
| 12 | Bg | 1160 | 1102 | 0.00 | |||
| 13 | Bg | 496 | 471 | 0.00 | |||
| 14 | Bu | 3183 | 3024 | 49.90 | |||
| 15 | Bu | 1353 | 1286 | 36.15 | |||
| 16 | Bu | 1161 | 1103 | 228.74 | |||
| 17 | Bu | 550 | 523 | 10.25 | |||
| 18 | Bu | 419 | 398 | 52.14 |
| A | B | C |
|---|---|---|
| 0.17010 | 0.10573 | 0.06901 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.244 | 0.719 | 0.000 |
| C2 | 0.244 | -0.719 | 0.000 |
| H3 | -1.333 | 0.778 | 0.000 |
| H4 | 1.333 | -0.778 | 0.000 |
| F5 | 0.244 | 1.339 | 1.100 |
| F6 | 0.244 | 1.339 | -1.100 |
| F7 | -0.244 | -1.339 | 1.100 |
| F8 | -0.244 | -1.339 | -1.100 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5181 | 1.0909 | 2.1742 | 1.3539 | 1.3539 | 2.3336 | 2.3336 | C2 | 1.5181 | 2.1742 | 1.0909 | 2.3336 | 2.3336 | 1.3539 | 1.3539 | H3 | 1.0909 | 2.1742 | 3.0870 | 2.0031 | 2.0031 | 2.6228 | 2.6228 | H4 | 2.1742 | 1.0909 | 3.0870 | 2.6228 | 2.6228 | 2.0031 | 2.0031 | F5 | 1.3539 | 2.3336 | 2.0031 | 2.6228 | 2.2003 | 2.7224 | 3.5004 | F6 | 1.3539 | 2.3336 | 2.0031 | 2.6228 | 2.2003 | 3.5004 | 2.7224 | F7 | 2.3336 | 1.3539 | 2.6228 | 2.0031 | 2.7224 | 3.5004 | 2.2003 | F8 | 2.3336 | 1.3539 | 2.6228 | 2.0031 | 3.5004 | 2.7224 | 2.2003 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 111.847 | C1 | C2 | F7 | 108.551 | |
| C1 | C2 | F8 | 108.551 | C2 | C1 | H3 | 111.847 | |
| C2 | C1 | F5 | 108.551 | C2 | C1 | F6 | 108.551 | |
| H3 | C1 | F5 | 109.567 | H3 | C1 | F6 | 109.567 | |
| H4 | C2 | F7 | 109.567 | H4 | C2 | F8 | 109.567 | |
| F5 | C1 | F6 | 108.696 | F7 | C2 | F8 | 108.696 |