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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 | -277.877386 |
| Energy at 298.15K | |
| HF Energy | -277.034526 |
| Nuclear repulsion energy | 126.039684 |
| 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 | 3109 | 3109 | ||||
| 2 | Ag | 1538 | 1538 | ||||
| 3 | Ag | 1472 | 1472 | ||||
| 4 | Ag | 1122 | 1122 | ||||
| 5 | Ag | 1096 | 1096 | ||||
| 6 | Ag | 466 | 466 | ||||
| 7 | Au | 3191 | 3191 | ||||
| 8 | Au | 1257 | 1257 | ||||
| 9 | Au | 822 | 822 | ||||
| 10 | Au | 123 | 123 | ||||
| 11 | Bg | 3167 | 3167 | ||||
| 12 | Bg | 1322 | 1322 | ||||
| 13 | Bg | 1195 | 1195 | ||||
| 14 | Bu | 3116 | 3116 | ||||
| 15 | Bu | 1549 | 1549 | ||||
| 16 | Bu | 1380 | 1380 | ||||
| 17 | Bu | 1109 | 1109 | ||||
| 18 | Bu | 278 | 278 |
| A | B | C |
|---|---|---|
| 1.07601 | 0.12988 | 0.12119 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.424 | 0.625 | 0.000 |
| C2 | -0.424 | -0.625 | 0.000 |
| F3 | -0.424 | 1.720 | 0.000 |
| F4 | 0.424 | -1.720 | 0.000 |
| H5 | 1.050 | 0.665 | 0.888 |
| H6 | 1.050 | 0.665 | -0.888 |
| H7 | -1.050 | -0.665 | 0.888 |
| H8 | -1.050 | -0.665 | -0.888 |
| C1 | C2 | F3 | F4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5107 | 1.3838 | 2.3450 | 1.0878 | 1.0878 | 2.1509 | 2.1509 | C2 | 1.5107 | 2.3450 | 1.3838 | 2.1509 | 2.1509 | 1.0878 | 1.0878 | F3 | 1.3838 | 2.3450 | 3.5420 | 2.0181 | 2.0181 | 2.6208 | 2.6208 | F4 | 2.3450 | 1.3838 | 3.5420 | 2.6208 | 2.6208 | 2.0181 | 2.0181 | H5 | 1.0878 | 2.1509 | 2.0181 | 2.6208 | 1.7767 | 2.4860 | 3.0557 | H6 | 1.0878 | 2.1509 | 2.0181 | 2.6208 | 1.7767 | 3.0557 | 2.4860 | H7 | 2.1509 | 1.0878 | 2.6208 | 2.0181 | 2.4860 | 3.0557 | 1.7767 | H8 | 2.1509 | 1.0878 | 2.6208 | 2.0181 | 3.0557 | 2.4860 | 1.7767 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 108.144 | C1 | C2 | H7 | 110.683 | |
| C1 | C2 | H8 | 110.683 | C2 | C1 | F3 | 108.144 | |
| C2 | C1 | H5 | 110.683 | C2 | C1 | H6 | 110.683 | |
| F3 | C1 | H5 | 108.890 | F3 | C1 | H6 | 108.890 | |
| F4 | C2 | H7 | 108.890 | F4 | C2 | H8 | 108.890 | |
| H5 | C1 | H6 | 109.502 | H7 | C2 | H8 | 109.502 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.166 | |||
| 2 | C | 0.166 | |||
| 3 | F | -0.308 | |||
| 4 | F | -0.308 | |||
| 5 | H | 0.071 | |||
| 6 | H | 0.071 | |||
| 7 | H | 0.071 | |||
| 8 | H | 0.071 |
| 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> | 87.812 |
|---|---|
| (<r2>)1/2 | 9.371 |