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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2H | 1Ag |
| hartrees | |
|---|---|
| Energy at 0K | -374.919400 |
| Energy at 298.15K | -374.923502 |
| HF Energy | -374.238855 |
| Nuclear repulsion energy | 229.216481 |
| 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 | 3429 | 3262 | 0.00 | |||
| 2 | Ag | 1712 | 1629 | 0.00 | |||
| 3 | Ag | 1381 | 1314 | 0.00 | |||
| 4 | Ag | 1202 | 1143 | 0.00 | |||
| 5 | Ag | 766 | 729 | 0.00 | |||
| 6 | Ag | 566 | 539 | 0.00 | |||
| 7 | Ag | 410 | 390 | 0.00 | |||
| 8 | Au | 704 | 670 | 302.59 | |||
| 9 | Au | 466 | 444 | 42.79 | |||
| 10 | Au | 164 | 156 | 2.30 | |||
| 11 | Bg | 807 | 768 | 0.00 | |||
| 12 | Bg | 700 | 666 | 0.00 | |||
| 13 | Bu | 3431 | 3264 | 182.20 | |||
| 14 | Bu | 1762 | 1676 | 122.75 | |||
| 15 | Bu | 1298 | 1235 | 775.64 | |||
| 16 | Bu | 1173 | 1116 | 83.85 | |||
| 17 | Bu | 658 | 626 | 22.22 | |||
| 18 | Bu | 262 | 249 | 59.43 |
| A | B | C |
|---|---|---|
| 0.18180 | 0.12588 | 0.07438 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.058 | 0.768 | 0.000 |
| C2 | 0.058 | -0.768 | 0.000 |
| O3 | 1.159 | 1.381 | 0.000 |
| O4 | -1.159 | -1.381 | 0.000 |
| O5 | -1.159 | 1.342 | 0.000 |
| O6 | 1.159 | -1.342 | 0.000 |
| H7 | 1.857 | 0.664 | 0.000 |
| H8 | -1.857 | -0.664 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5408 | 1.3623 | 2.4151 | 1.2414 | 2.4358 | 1.9179 | 2.2999 | C2 | 1.5408 | 2.4151 | 1.3623 | 2.4358 | 1.2414 | 2.2999 | 1.9179 | O3 | 1.3623 | 2.4151 | 3.6060 | 2.3177 | 2.7234 | 1.0012 | 3.6442 | O4 | 2.4151 | 1.3623 | 3.6060 | 2.7234 | 2.3177 | 3.6442 | 1.0012 | O5 | 1.2414 | 2.4358 | 2.3177 | 2.7234 | 3.5461 | 3.0911 | 2.1244 | O6 | 2.4358 | 1.2414 | 2.7234 | 2.3177 | 3.5461 | 2.1244 | 3.0911 | H7 | 1.9179 | 2.2999 | 1.0012 | 3.6442 | 3.0911 | 2.1244 | 3.9448 | H8 | 2.2999 | 1.9179 | 3.6442 | 1.0012 | 2.1244 | 3.0911 | 3.9448 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 112.445 | C1 | C2 | O6 | 121.834 | |
| C1 | O3 | H7 | 107.496 | C2 | C1 | O3 | 112.445 | |
| C2 | C1 | O5 | 121.834 | C2 | O4 | H8 | 107.496 | |
| O3 | C1 | O5 | 125.721 | O4 | C2 | O6 | 125.721 |