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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 | -377.341629 |
| Energy at 298.15K | -377.345772 |
| HF Energy | -376.379406 |
| Nuclear repulsion energy | 234.053763 |
| 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 | 3830 | 3564 | 0.00 | |||
| 2 | Ag | 1943 | 1808 | 0.00 | |||
| 3 | Ag | 1529 | 1423 | 0.00 | |||
| 4 | Ag | 1284 | 1195 | 0.00 | |||
| 5 | Ag | 863 | 803 | 0.00 | |||
| 6 | Ag | 582 | 542 | 0.00 | |||
| 7 | Ag | 426 | 397 | 0.00 | |||
| 8 | Au | 694 | 646 | 232.11 | |||
| 9 | Au | 463 | 431 | 67.32 | |||
| 10 | Au | 124 | 116 | 5.64 | |||
| 11 | Bg | 792 | 737 | 0.00 | |||
| 12 | Bg | 680 | 633 | 0.00 | |||
| 13 | Bu | 3834 | 3567 | 251.89 | |||
| 14 | Bu | 1953 | 1818 | 425.39 | |||
| 15 | Bu | 1393 | 1296 | 890.71 | |||
| 16 | Bu | 1263 | 1175 | 9.89 | |||
| 17 | Bu | 685 | 637 | 25.85 | |||
| 18 | Bu | 280 | 261 | 50.91 |
| A | B | C |
|---|---|---|
| 0.19325 | 0.12811 | 0.07704 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.052 | 0.771 | 0.000 |
| C2 | 0.052 | -0.771 | 0.000 |
| O3 | 1.123 | 1.378 | 0.000 |
| O4 | -1.123 | -1.378 | 0.000 |
| O5 | -1.123 | 1.323 | 0.000 |
| O6 | 1.123 | -1.323 | 0.000 |
| H7 | 1.809 | 0.697 | 0.000 |
| H8 | -1.809 | -0.697 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5448 | 1.3230 | 2.4008 | 1.2051 | 2.4011 | 1.8631 | 2.2893 | C2 | 1.5448 | 2.4008 | 1.3230 | 2.4011 | 1.2051 | 2.2893 | 1.8631 | O3 | 1.3230 | 2.4008 | 3.5555 | 2.2469 | 2.7013 | 0.9672 | 3.5922 | O4 | 2.4008 | 1.3230 | 3.5555 | 2.7013 | 2.2469 | 3.5922 | 0.9672 | O5 | 1.2051 | 2.4011 | 2.2469 | 2.7013 | 3.4712 | 2.9988 | 2.1333 | O6 | 2.4011 | 1.2051 | 2.7013 | 2.2469 | 3.4712 | 2.1333 | 2.9988 | H7 | 1.8631 | 2.2893 | 0.9672 | 3.5922 | 2.9988 | 2.1333 | 3.8778 | H8 | 2.2893 | 1.8631 | 3.5922 | 0.9672 | 2.1333 | 2.9988 | 3.8778 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 113.461 | C1 | C2 | O6 | 121.165 | |
| C1 | O3 | H7 | 107.871 | C2 | C1 | O3 | 113.461 | |
| C2 | C1 | O5 | 121.165 | C2 | O4 | H8 | 107.871 | |
| O3 | C1 | O5 | 125.374 | O4 | C2 | O6 | 125.374 |