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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 | -277.888124 |
| Energy at 298.15K | |
| HF Energy | -277.049234 |
| Nuclear repulsion energy | 125.928854 |
| 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 | 3116 | 3116 | ||||
| 2 | Ag | 1534 | 1534 | ||||
| 3 | Ag | 1469 | 1469 | ||||
| 4 | Ag | 1118 | 1118 | ||||
| 5 | Ag | 1090 | 1090 | ||||
| 6 | Ag | 464 | 464 | ||||
| 7 | Au | 3197 | 3197 | ||||
| 8 | Au | 1255 | 1255 | ||||
| 9 | Au | 821 | 821 | ||||
| 10 | Au | 120 | 120 | ||||
| 11 | Bg | 3172 | 3172 | ||||
| 12 | Bg | 1322 | 1322 | ||||
| 13 | Bg | 1192 | 1192 | ||||
| 14 | Bu | 3122 | 3122 | ||||
| 15 | Bu | 1545 | 1545 | ||||
| 16 | Bu | 1379 | 1379 | ||||
| 17 | Bu | 1101 | 1101 | ||||
| 18 | Bu | 280 | 280 |
| A | B | C |
|---|---|---|
| 1.07490 | 0.12961 | 0.12095 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.424 | 0.626 | 0.000 |
| C2 | -0.424 | -0.626 | 0.000 |
| F3 | -0.424 | 1.721 | 0.000 |
| F4 | 0.424 | -1.721 | 0.000 |
| H5 | 1.049 | 0.668 | 0.889 |
| H6 | 1.049 | 0.668 | -0.889 |
| H7 | -1.049 | -0.668 | 0.889 |
| H8 | -1.049 | -0.668 | -0.889 |
| C1 | C2 | F3 | F4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5116 | 1.3858 | 2.3470 | 1.0873 | 1.0873 | 2.1526 | 2.1526 | C2 | 1.5116 | 2.3470 | 1.3858 | 2.1526 | 2.1526 | 1.0873 | 1.0873 | F3 | 1.3858 | 2.3470 | 3.5458 | 2.0177 | 2.0177 | 2.6247 | 2.6247 | F4 | 2.3470 | 1.3858 | 3.5458 | 2.6247 | 2.6247 | 2.0177 | 2.0177 | H5 | 1.0873 | 2.1526 | 2.0177 | 2.6247 | 1.7770 | 2.4877 | 3.0572 | H6 | 1.0873 | 2.1526 | 2.0177 | 2.6247 | 1.7770 | 3.0572 | 2.4877 | H7 | 2.1526 | 1.0873 | 2.6247 | 2.0177 | 2.4877 | 3.0572 | 1.7770 | H8 | 2.1526 | 1.0873 | 2.6247 | 2.0177 | 3.0572 | 2.4877 | 1.7770 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 108.119 | C1 | C2 | H7 | 110.786 | |
| C1 | C2 | H8 | 110.786 | C2 | C1 | F3 | 108.119 | |
| C2 | C1 | H5 | 110.786 | C2 | C1 | H6 | 110.786 | |
| F3 | C1 | H5 | 108.740 | F3 | C1 | H6 | 108.740 | |
| F4 | C2 | H7 | 108.740 | F4 | C2 | H8 | 108.740 | |
| H5 | C1 | H6 | 109.608 | H7 | C2 | H8 | 109.608 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.209 | |||
| 2 | C | 0.209 | |||
| 3 | F | -0.310 | |||
| 4 | F | -0.310 | |||
| 5 | H | 0.051 | |||
| 6 | H | 0.051 | |||
| 7 | H | 0.051 | |||
| 8 | H | 0.051 |
| 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> | 88.006 |
|---|---|
| (<r2>)1/2 | 9.381 |