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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 anti | 1Ag |
| hartrees | |
|---|---|
| Energy at 0K | -277.961438 |
| Energy at 298.15K | |
| HF Energy | -277.038867 |
| Nuclear repulsion energy | 125.290883 |
| 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 | 3069 | 3069 | ||||
| 2 | Ag | 1525 | 1525 | ||||
| 3 | Ag | 1444 | 1444 | ||||
| 4 | Ag | 1101 | 1101 | ||||
| 5 | Ag | 1049 | 1049 | ||||
| 6 | Ag | 455 | 455 | ||||
| 7 | Au | 3146 | 3146 | ||||
| 8 | Au | 1231 | 1231 | ||||
| 9 | Au | 812 | 812 | ||||
| 10 | Au | 114 | 114 | ||||
| 11 | Bg | 3122 | 3122 | ||||
| 12 | Bg | 1301 | 1301 | ||||
| 13 | Bg | 1176 | 1176 | ||||
| 14 | Bu | 3074 | 3074 | ||||
| 15 | Bu | 1532 | 1532 | ||||
| 16 | Bu | 1357 | 1357 | ||||
| 17 | Bu | 1057 | 1057 | ||||
| 18 | Bu | 273 | 273 |
| A | B | C |
|---|---|---|
| 1.06025 | 0.12857 | 0.11992 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.428 | 0.626 | 0.000 |
| C2 | -0.428 | -0.626 | 0.000 |
| F3 | -0.428 | 1.728 | 0.000 |
| F4 | 0.428 | -1.728 | 0.000 |
| H5 | 1.053 | 0.673 | 0.894 |
| H6 | 1.053 | 0.673 | -0.894 |
| H7 | -1.053 | -0.673 | 0.894 |
| H8 | -1.053 | -0.673 | -0.894 |
| C1 | C2 | F3 | F4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5164 | 1.3966 | 2.3539 | 1.0913 | 1.0913 | 2.1634 | 2.1634 | C2 | 1.5164 | 2.3539 | 1.3966 | 2.1634 | 2.1634 | 1.0913 | 1.0913 | F3 | 1.3966 | 2.3539 | 3.5613 | 2.0262 | 2.0262 | 2.6377 | 2.6377 | F4 | 2.3539 | 1.3966 | 3.5613 | 2.6377 | 2.6377 | 2.0262 | 2.0262 | H5 | 1.0913 | 2.1634 | 2.0262 | 2.6377 | 1.7880 | 2.4991 | 3.0729 | H6 | 1.0913 | 2.1634 | 2.0262 | 2.6377 | 1.7880 | 3.0729 | 2.4991 | H7 | 2.1634 | 1.0913 | 2.6377 | 2.0262 | 2.4991 | 3.0729 | 1.7880 | H8 | 2.1634 | 1.0913 | 2.6377 | 2.0262 | 3.0729 | 2.4991 | 1.7880 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 107.741 | C1 | C2 | H7 | 111.061 | |
| C1 | C2 | H8 | 111.061 | C2 | C1 | F3 | 107.741 | |
| C2 | C1 | H5 | 111.061 | C2 | C1 | H6 | 111.061 | |
| F3 | C1 | H5 | 108.437 | F3 | C1 | H6 | 108.437 | |
| F4 | C2 | H7 | 108.437 | F4 | C2 | H8 | 108.437 | |
| H5 | C1 | H6 | 110.003 | H7 | C2 | H8 | 110.003 |