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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 | -277.518006 |
| Energy at 298.15K | |
| HF Energy | -276.920469 |
| Nuclear repulsion energy | 125.403846 |
| 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 | 3137 | 3137 | ||||
| 2 | Ag | 1589 | 1589 | ||||
| 3 | Ag | 1508 | 1508 | ||||
| 4 | Ag | 1135 | 1135 | ||||
| 5 | Ag | 1103 | 1103 | ||||
| 6 | Ag | 467 | 467 | ||||
| 7 | Au | 3218 | 3218 | ||||
| 8 | Au | 1262 | 1262 | ||||
| 9 | Au | 838 | 838 | ||||
| 10 | Au | 140 | 140 | ||||
| 11 | Bg | 3196 | 3196 | ||||
| 12 | Bg | 1336 | 1336 | ||||
| 13 | Bg | 1216 | 1216 | ||||
| 14 | Bu | 3142 | 3142 | ||||
| 15 | Bu | 1597 | 1597 | ||||
| 16 | Bu | 1397 | 1397 | ||||
| 17 | Bu | 1114 | 1114 | ||||
| 18 | Bu | 278 | 278 |
| A | B | C |
|---|---|---|
| 1.05884 | 0.12909 | 0.12033 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.429 | 0.623 | 0.000 |
| C2 | -0.429 | -0.623 | 0.000 |
| F3 | -0.429 | 1.725 | 0.000 |
| F4 | 0.429 | -1.725 | 0.000 |
| H5 | 1.058 | 0.660 | 0.892 |
| H6 | 1.058 | 0.660 | -0.892 |
| H7 | -1.058 | -0.660 | 0.892 |
| H8 | -1.058 | -0.660 | -0.892 |
| C1 | C2 | F3 | F4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5123 | 1.3966 | 2.3483 | 1.0927 | 1.0927 | 2.1573 | 2.1573 | C2 | 1.5123 | 2.3483 | 1.3966 | 2.1573 | 2.1573 | 1.0927 | 1.0927 | F3 | 1.3966 | 2.3483 | 3.5557 | 2.0351 | 2.0351 | 2.6237 | 2.6237 | F4 | 2.3483 | 1.3966 | 3.5557 | 2.6237 | 2.6237 | 2.0351 | 2.0351 | H5 | 1.0927 | 2.1573 | 2.0351 | 2.6237 | 1.7843 | 2.4950 | 3.0674 | H6 | 1.0927 | 2.1573 | 2.0351 | 2.6237 | 1.7843 | 3.0674 | 2.4950 | H7 | 2.1573 | 1.0927 | 2.6237 | 2.0351 | 2.4950 | 3.0674 | 1.7843 | H8 | 2.1573 | 1.0927 | 2.6237 | 2.0351 | 3.0674 | 2.4950 | 1.7843 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 107.592 | C1 | C2 | H7 | 110.791 | |
| C1 | C2 | H8 | 110.791 | C2 | C1 | F3 | 107.592 | |
| C2 | C1 | H5 | 110.791 | C2 | C1 | H6 | 110.791 | |
| F3 | C1 | H5 | 109.072 | F3 | C1 | H6 | 109.072 | |
| F4 | C2 | H7 | 109.072 | F4 | C2 | H8 | 109.072 | |
| H5 | C1 | H6 | 109.473 | H7 | C2 | H8 | 109.473 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.069 | |||
| 2 | C | 0.069 | |||
| 3 | F | -0.418 | |||
| 4 | F | -0.418 | |||
| 5 | H | 0.175 | |||
| 6 | H | 0.175 | |||
| 7 | H | 0.175 | |||
| 8 | H | 0.175 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 88.259 |
|---|---|
| (<r2>)1/2 | 9.395 |