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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 | -75.414804 |
| Energy at 298.15K | -75.418533 |
| HF Energy | -74.735898 |
| Nuclear repulsion energy | 121.402807 |
| 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 | 3539 | 3454 | 0.00 | |||
| 2 | Ag | 1617 | 1579 | 0.00 | |||
| 3 | Ag | 1304 | 1272 | 0.00 | |||
| 4 | Ag | 1161 | 1133 | 0.00 | |||
| 5 | Ag | 747 | 729 | 0.00 | |||
| 6 | Ag | 530 | 517 | 0.00 | |||
| 7 | Ag | 385 | 376 | 0.00 | |||
| 8 | Au | 623 | 608 | 324.48 | |||
| 9 | Au | 409 | 399 | 91.36 | |||
| 10 | Au | 101 | 99 | 4.81 | |||
| 11 | Bg | 732 | 714 | 0.00 | |||
| 12 | Bg | 597 | 582 | 0.00 | |||
| 13 | Bu | 3538 | 3453 | 208.83 | |||
| 14 | Bu | 1643 | 1604 | 240.70 | |||
| 15 | Bu | 1211 | 1181 | 662.21 | |||
| 16 | Bu | 1094 | 1067 | 189.32 | |||
| 17 | Bu | 610 | 595 | 24.76 | |||
| 18 | Bu | 243 | 238 | 50.06 |
| A | B | C |
|---|---|---|
| 0.17847 | 0.11781 | 0.07097 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.056 | 0.782 | 0.000 |
| C2 | 0.056 | -0.782 | 0.000 |
| O3 | 1.168 | 1.439 | 0.000 |
| O4 | -1.168 | -1.439 | 0.000 |
| O5 | -1.168 | 1.375 | 0.000 |
| O6 | 1.168 | -1.375 | 0.000 |
| H7 | 1.925 | 0.799 | 0.000 |
| H8 | -1.925 | -0.799 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5685 | 1.3888 | 2.4842 | 1.2607 | 2.4801 | 1.9808 | 2.4490 | C2 | 1.5685 | 2.4842 | 1.3888 | 2.4801 | 1.2607 | 2.4490 | 1.9808 | O3 | 1.3888 | 2.4842 | 3.7068 | 2.3374 | 2.8138 | 0.9908 | 3.8183 | O4 | 2.4842 | 1.3888 | 3.7068 | 2.8138 | 2.3374 | 3.8183 | 0.9908 | O5 | 1.2607 | 2.4801 | 2.3374 | 2.8138 | 3.6085 | 3.1465 | 2.3024 | O6 | 2.4801 | 1.2607 | 2.8138 | 2.3374 | 3.6085 | 2.3024 | 3.1465 | H7 | 1.9808 | 2.4490 | 0.9908 | 3.8183 | 3.1465 | 2.3024 | 4.1692 | H8 | 2.4490 | 1.9808 | 3.8183 | 0.9908 | 2.3024 | 3.1465 | 4.1692 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 114.154 | C1 | C2 | O6 | 122.102 | |
| C1 | O3 | H7 | 111.599 | C2 | C1 | O3 | 114.154 | |
| C2 | C1 | O5 | 122.102 | C2 | O4 | H8 | 111.599 | |
| O3 | C1 | O5 | 123.744 | O4 | C2 | O6 | 123.744 |