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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 | -475.976101 |
| Energy at 298.15K | -475.980127 |
| HF Energy | -474.836368 |
| Nuclear repulsion energy | 265.774261 |
| 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 | 3130 | 3012 | ||||
| 2 | Ag | 1498 | 1441 | ||||
| 3 | Ag | 1175 | 1131 | ||||
| 4 | Ag | 1127 | 1085 | ||||
| 5 | Ag | 633 | 609 | ||||
| 6 | Ag | 362 | 349 | ||||
| 7 | Au | 1391 | 1338 | ||||
| 8 | Au | 1169 | 1125 | ||||
| 9 | Au | 207 | 199 | ||||
| 10 | Au | 83 | 80 | ||||
| 11 | Bg | 1423 | 1370 | ||||
| 12 | Bg | 1140 | 1097 | ||||
| 13 | Bg | 487 | 469 | ||||
| 14 | Bu | 3141 | 3023 | ||||
| 15 | Bu | 1352 | 1302 | ||||
| 16 | Bu | 1146 | 1103 | ||||
| 17 | Bu | 549 | 528 | ||||
| 18 | Bu | 422 | 407 |
| A | B | C |
|---|---|---|
| 0.17015 | 0.10442 | 0.06849 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.245 | 0.723 | 0.000 |
| C2 | 0.245 | -0.723 | 0.000 |
| H3 | -1.335 | 0.788 | 0.000 |
| H4 | 1.335 | -0.788 | 0.000 |
| F5 | 0.245 | 1.348 | 1.100 |
| F6 | 0.245 | 1.348 | -1.100 |
| F7 | -0.245 | -1.348 | 1.100 |
| F8 | -0.245 | -1.348 | -1.100 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5276 | 1.0920 | 2.1868 | 1.3564 | 1.3564 | 2.3448 | 2.3448 | C2 | 1.5276 | 2.1868 | 1.0920 | 2.3448 | 2.3448 | 1.3564 | 1.3564 | H3 | 1.0920 | 2.1868 | 3.1009 | 2.0055 | 2.0055 | 2.6376 | 2.6376 | H4 | 2.1868 | 1.0920 | 3.1009 | 2.6376 | 2.6376 | 2.0055 | 2.0055 | F5 | 1.3564 | 2.3448 | 2.0055 | 2.6376 | 2.1992 | 2.7396 | 3.5131 | F6 | 1.3564 | 2.3448 | 2.0055 | 2.6376 | 2.1992 | 3.5131 | 2.7396 | F7 | 2.3448 | 1.3564 | 2.6376 | 2.0055 | 2.7396 | 3.5131 | 2.1992 | F8 | 2.3448 | 1.3564 | 2.6376 | 2.0055 | 3.5131 | 2.7396 | 2.1992 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 112.121 | C1 | C2 | F7 | 108.640 | |
| C1 | C2 | F8 | 108.640 | C2 | C1 | H3 | 112.121 | |
| C2 | C1 | F5 | 108.640 | C2 | C1 | F6 | 108.640 | |
| H3 | C1 | F5 | 109.518 | H3 | C1 | F6 | 109.518 | |
| H4 | C2 | F7 | 109.518 | H4 | C2 | F8 | 109.518 | |
| F5 | C1 | F6 | 108.323 | F7 | C2 | F8 | 108.323 |