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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 | -277.596512 |
| Energy at 298.15K | |
| HF Energy | -276.965870 |
| Nuclear repulsion energy | 125.666999 |
| 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 | 3181 | 3181 | 0.00 | |||
| 2 | Ag | 1562 | 1562 | 0.00 | |||
| 3 | Ag | 1504 | 1504 | 0.00 | |||
| 4 | Ag | 1151 | 1151 | 0.00 | |||
| 5 | Ag | 1107 | 1107 | 0.00 | |||
| 6 | Ag | 473 | 473 | 0.00 | |||
| 7 | Au | 3257 | 3257 | 41.23 | |||
| 8 | Au | 1276 | 1276 | 5.94 | |||
| 9 | Au | 836 | 836 | 0.02 | |||
| 10 | Au | 127 | 127 | 14.77 | |||
| 11 | Bg | 3234 | 3234 | 0.00 | |||
| 12 | Bg | 1338 | 1338 | 0.00 | |||
| 13 | Bg | 1213 | 1213 | 0.00 | |||
| 14 | Bu | 3183 | 3183 | 53.20 | |||
| 15 | Bu | 1566 | 1566 | 3.95 | |||
| 16 | Bu | 1398 | 1398 | 10.09 | |||
| 17 | Bu | 1120 | 1120 | 239.99 | |||
| 18 | Bu | 291 | 291 | 21.61 |
| A | B | C |
|---|---|---|
| 1.06469 | 0.12938 | 0.12069 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.426 | 0.626 | 0.000 |
| C2 | -0.426 | -0.626 | 0.000 |
| F3 | -0.426 | 1.722 | 0.000 |
| F4 | 0.426 | -1.722 | 0.000 |
| H5 | 1.052 | 0.677 | 0.894 |
| H6 | 1.052 | 0.677 | -0.894 |
| H7 | -1.052 | -0.677 | 0.894 |
| H8 | -1.052 | -0.677 | -0.894 |
| C1 | C2 | F3 | F4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5149 | 1.3884 | 2.3484 | 1.0927 | 1.0927 | 2.1638 | 2.1638 | C2 | 1.5149 | 2.3484 | 1.3884 | 2.1638 | 2.1638 | 1.0927 | 1.0927 | F3 | 1.3884 | 2.3484 | 3.5483 | 2.0194 | 2.0194 | 2.6355 | 2.6355 | F4 | 2.3484 | 1.3884 | 3.5483 | 2.6355 | 2.6355 | 2.0194 | 2.0194 | H5 | 1.0927 | 2.1638 | 2.0194 | 2.6355 | 1.7884 | 2.5018 | 3.0753 | H6 | 1.0927 | 2.1638 | 2.0194 | 2.6355 | 1.7884 | 3.0753 | 2.5018 | H7 | 2.1638 | 1.0927 | 2.6355 | 2.0194 | 2.5018 | 3.0753 | 1.7884 | H8 | 2.1638 | 1.0927 | 2.6355 | 2.0194 | 3.0753 | 2.5018 | 1.7884 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 107.894 | C1 | C2 | H7 | 111.128 | |
| C1 | C2 | H8 | 111.128 | C2 | C1 | F3 | 107.894 | |
| C2 | C1 | H5 | 111.128 | C2 | C1 | H6 | 111.128 | |
| F3 | C1 | H5 | 108.373 | F3 | C1 | H6 | 108.373 | |
| F4 | C2 | H7 | 108.373 | F4 | C2 | H8 | 108.373 | |
| H5 | C1 | H6 | 109.843 | H7 | C2 | H8 | 109.843 |