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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 | 1Ag |
| hartrees | |
|---|---|
| Energy at 0K | -377.619843 |
| Energy at 298.15K | -377.623770 |
| HF Energy | -376.501801 |
| Nuclear repulsion energy | 232.494477 |
| 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 | 3674 | 3537 | ||||
| 2 | Ag | 1779 | 1713 | ||||
| 3 | Ag | 1430 | 1377 | ||||
| 4 | Ag | 1212 | 1167 | ||||
| 5 | Ag | 804 | 774 | ||||
| 6 | Ag | 554 | 534 | ||||
| 7 | Ag | 398 | 383 | ||||
| 8 | Au | 664 | 639 | ||||
| 9 | Au | 427 | 411 | ||||
| 10 | Au | 108 | 104 | ||||
| 11 | Bg | 780 | 751 | ||||
| 12 | Bg | 643 | 619 | ||||
| 13 | Bu | 3677 | 3541 | ||||
| 14 | Bu | 1797 | 1730 | ||||
| 15 | Bu | 1331 | 1281 | ||||
| 16 | Bu | 1178 | 1135 | ||||
| 17 | Bu | 659 | 635 | ||||
| 18 | Bu | 251 | 241 |
| A | B | C |
|---|---|---|
| 0.19100 | 0.12605 | 0.07594 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.055 | 0.773 | 0.000 |
| C2 | 0.055 | -0.773 | 0.000 |
| O3 | 1.131 | 1.385 | 0.000 |
| O4 | -1.131 | -1.385 | 0.000 |
| O5 | -1.131 | 1.334 | 0.000 |
| O6 | 1.131 | -1.334 | 0.000 |
| H7 | 1.800 | 0.674 | 0.000 |
| H8 | -1.800 | -0.674 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5495 | 1.3346 | 2.4114 | 1.2140 | 2.4174 | 1.8575 | 2.2673 | C2 | 1.5495 | 2.4114 | 1.3346 | 2.4174 | 1.2140 | 2.2673 | 1.8575 | O3 | 1.3346 | 2.4114 | 3.5764 | 2.2633 | 2.7185 | 0.9760 | 3.5823 | O4 | 2.4114 | 1.3346 | 3.5764 | 2.7185 | 2.2633 | 3.5823 | 0.9760 | O5 | 1.2140 | 2.4174 | 2.2633 | 2.7185 | 3.4978 | 3.0049 | 2.1162 | O6 | 2.4174 | 1.2140 | 2.7185 | 2.2633 | 3.4978 | 2.1162 | 3.0049 | H7 | 1.8575 | 2.2673 | 0.9760 | 3.5823 | 3.0049 | 2.1162 | 3.8446 | H8 | 2.2673 | 1.8575 | 3.5823 | 0.9760 | 2.1162 | 3.0049 | 3.8446 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 113.249 | C1 | C2 | O6 | 121.558 | |
| C1 | O3 | H7 | 105.968 | C2 | C1 | O3 | 113.249 | |
| C2 | C1 | O5 | 121.558 | C2 | O4 | H8 | 105.968 | |
| O3 | C1 | O5 | 125.194 | O4 | C2 | O6 | 125.194 |