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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 | -277.731995 |
| Energy at 298.15K | |
| HF Energy | -276.963456 |
| Nuclear repulsion energy | 124.120878 |
| 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 | 3074 | 3074 | ||||
| 2 | Ag | 1497 | 1497 | ||||
| 3 | Ag | 1421 | 1421 | ||||
| 4 | Ag | 1103 | 1103 | ||||
| 5 | Ag | 1014 | 1014 | ||||
| 6 | Ag | 446 | 446 | ||||
| 7 | Au | 3156 | 3156 | ||||
| 8 | Au | 1210 | 1210 | ||||
| 9 | Au | 801 | 801 | ||||
| 10 | Au | 116 | 116 | ||||
| 11 | Bg | 3134 | 3134 | ||||
| 12 | Bg | 1277 | 1277 | ||||
| 13 | Bg | 1155 | 1155 | ||||
| 14 | Bu | 3079 | 3079 | ||||
| 15 | Bu | 1502 | 1502 | ||||
| 16 | Bu | 1331 | 1331 | ||||
| 17 | Bu | 1024 | 1024 | ||||
| 18 | Bu | 272 | 272 |
| A | B | C |
|---|---|---|
| 1.03979 | 0.12637 | 0.11787 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.434 | 0.626 | 0.000 |
| C2 | -0.434 | -0.626 | 0.000 |
| F3 | -0.434 | 1.744 | 0.000 |
| F4 | 0.434 | -1.744 | 0.000 |
| H5 | 1.061 | 0.680 | 0.904 |
| H6 | 1.061 | 0.680 | -0.904 |
| H7 | -1.061 | -0.680 | 0.904 |
| H8 | -1.061 | -0.680 | -0.904 |
| C1 | C2 | F3 | F4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5237 | 1.4144 | 2.3703 | 1.1015 | 1.1015 | 2.1810 | 2.1810 | C2 | 1.5237 | 2.3703 | 1.4144 | 2.1810 | 2.1810 | 1.1015 | 1.1015 | F3 | 1.4144 | 2.3703 | 3.5939 | 2.0449 | 2.0449 | 2.6619 | 2.6619 | F4 | 2.3703 | 1.4144 | 3.5939 | 2.6619 | 2.6619 | 2.0449 | 2.0449 | H5 | 1.1015 | 2.1810 | 2.0449 | 2.6619 | 1.8076 | 2.5202 | 3.1014 | H6 | 1.1015 | 2.1810 | 2.0449 | 2.6619 | 1.8076 | 3.1014 | 2.5202 | H7 | 2.1810 | 1.1015 | 2.6619 | 2.0449 | 2.5202 | 3.1014 | 1.8076 | H8 | 2.1810 | 1.1015 | 2.6619 | 2.0449 | 3.1014 | 2.5202 | 1.8076 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 107.504 | C1 | C2 | H7 | 111.351 | |
| C1 | C2 | H8 | 111.351 | C2 | C1 | F3 | 107.504 | |
| C2 | C1 | H5 | 111.351 | C2 | C1 | H6 | 111.351 | |
| F3 | C1 | H5 | 108.104 | F3 | C1 | H6 | 108.104 | |
| F4 | C2 | H7 | 108.104 | F4 | C2 | H8 | 108.104 | |
| H5 | C1 | H6 | 110.276 | H7 | C2 | H8 | 110.276 |