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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 | -377.701629 |
| Energy at 298.15K | -377.705698 |
| HF Energy | -376.471224 |
| Nuclear repulsion energy | 233.069170 |
| 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 | 3705 | 3563 | ||||
| 2 | Ag | 1804 | 1735 | ||||
| 3 | Ag | 1465 | 1408 | ||||
| 4 | Ag | 1239 | 1192 | ||||
| 5 | Ag | 818 | 787 | ||||
| 6 | Ag | 563 | 541 | ||||
| 7 | Ag | 405 | 390 | ||||
| 8 | Au | 696 | 669 | ||||
| 9 | Au | 453 | 436 | ||||
| 10 | Au | 126 | 122 | ||||
| 11 | Bg | 808 | 777 | ||||
| 12 | Bg | 681 | 655 | ||||
| 13 | Bu | 3710 | 3567 | ||||
| 14 | Bu | 1821 | 1751 | ||||
| 15 | Bu | 1364 | 1312 | ||||
| 16 | Bu | 1200 | 1154 | ||||
| 17 | Bu | 665 | 639 | ||||
| 18 | Bu | 262 | 252 |
| A | B | C |
|---|---|---|
| 0.19094 | 0.12729 | 0.07638 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.054 | 0.772 | 0.000 |
| C2 | 0.054 | -0.772 | 0.000 |
| O3 | 1.132 | 1.376 | 0.000 |
| O4 | -1.132 | -1.376 | 0.000 |
| O5 | -1.132 | 1.329 | 0.000 |
| O6 | 1.132 | -1.329 | 0.000 |
| H7 | 1.783 | 0.653 | 0.000 |
| H8 | -1.783 | -0.653 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5474 | 1.3315 | 2.4032 | 1.2134 | 2.4126 | 1.8413 | 2.2403 | C2 | 1.5474 | 2.4032 | 1.3315 | 2.4126 | 1.2134 | 2.2403 | 1.8413 | O3 | 1.3315 | 2.4032 | 3.5640 | 2.2650 | 2.7049 | 0.9729 | 3.5520 | O4 | 2.4032 | 1.3315 | 3.5640 | 2.7049 | 2.2650 | 3.5520 | 0.9729 | O5 | 1.2134 | 2.4126 | 2.2650 | 2.7049 | 3.4916 | 2.9928 | 2.0860 | O6 | 2.4126 | 1.2134 | 2.7049 | 2.2650 | 3.4916 | 2.0860 | 2.9928 | H7 | 1.8413 | 2.2403 | 0.9729 | 3.5520 | 2.9928 | 2.0860 | 3.7980 | H8 | 2.2403 | 1.8413 | 3.5520 | 0.9729 | 2.0860 | 2.9928 | 3.7980 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 112.966 | C1 | C2 | O6 | 121.350 | |
| C1 | O3 | H7 | 105.007 | C2 | C1 | O3 | 112.966 | |
| C2 | C1 | O5 | 121.350 | C2 | O4 | H8 | 105.007 | |
| O3 | C1 | O5 | 125.684 | O4 | C2 | O6 | 125.684 |