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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 | -377.996976 |
| Energy at 298.15K | -378.001078 |
| HF Energy | -377.669103 |
| Nuclear repulsion energy | 233.398240 |
| 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 | 3598 | 3412 | 0.00 | |||
| 2 | Ag | 1848 | 1753 | 0.00 | |||
| 3 | Ag | 1488 | 1412 | 0.00 | |||
| 4 | Ag | 1248 | 1184 | 0.00 | |||
| 5 | Ag | 834 | 791 | 0.00 | |||
| 6 | Ag | 570 | 541 | 0.00 | |||
| 7 | Ag | 415 | 394 | 0.00 | |||
| 8 | Au | 724 | 687 | 219.14 | |||
| 9 | Au | 456 | 432 | 59.08 | |||
| 10 | Au | 131 | 124 | 5.64 | |||
| 11 | Bg | 793 | 752 | 0.00 | |||
| 12 | Bg | 709 | 672 | 0.00 | |||
| 13 | Bu | 3601 | 3416 | 245.13 | |||
| 14 | Bu | 1869 | 1773 | 350.63 | |||
| 15 | Bu | 1372 | 1301 | 853.63 | |||
| 16 | Bu | 1229 | 1165 | 14.35 | |||
| 17 | Bu | 667 | 633 | 22.41 | |||
| 18 | Bu | 274 | 260 | 53.44 |
| A | B | C |
|---|---|---|
| 0.19126 | 0.12818 | 0.07674 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.056 | 0.773 | 0.000 |
| C2 | 0.056 | -0.773 | 0.000 |
| O3 | 1.126 | 1.371 | 0.000 |
| O4 | -1.126 | -1.371 | 0.000 |
| O5 | -1.126 | 1.332 | 0.000 |
| O6 | 1.126 | -1.332 | 0.000 |
| H7 | 1.813 | 0.679 | 0.000 |
| H8 | -1.813 | -0.679 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5500 | 1.3247 | 2.3964 | 1.2079 | 2.4145 | 1.8711 | 2.2793 | C2 | 1.5500 | 2.3964 | 1.3247 | 2.4145 | 1.2079 | 2.2793 | 1.8711 | O3 | 1.3247 | 2.3964 | 3.5485 | 2.2530 | 2.7033 | 0.9750 | 3.5834 | O4 | 2.3964 | 1.3247 | 3.5485 | 2.7033 | 2.2530 | 3.5834 | 0.9750 | O5 | 1.2079 | 2.4145 | 2.2530 | 2.7033 | 3.4893 | 3.0111 | 2.1251 | O6 | 2.4145 | 1.2079 | 2.7033 | 2.2530 | 3.4893 | 2.1251 | 3.0111 | H7 | 1.8711 | 2.2793 | 0.9750 | 3.5834 | 3.0111 | 2.1251 | 3.8717 | H8 | 2.2793 | 1.8711 | 3.5834 | 0.9750 | 2.1251 | 3.0111 | 3.8717 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 112.707 | C1 | C2 | O6 | 121.709 | |
| C1 | O3 | H7 | 107.939 | C2 | C1 | O3 | 112.707 | |
| C2 | C1 | O5 | 121.709 | C2 | O4 | H8 | 107.939 | |
| O3 | C1 | O5 | 125.584 | O4 | C2 | O6 | 125.584 |