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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 | -372.657789 |
| Energy at 298.15K | |
| HF Energy | -372.527505 |
| Nuclear repulsion energy | 226.512487 |
| 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 | 3498 | 3498 | 0.00 | |||
| 2 | Ag | 1845 | 1845 | 0.00 | |||
| 3 | Ag | 1596 | 1596 | 0.00 | |||
| 4 | Ag | 1249 | 1249 | 0.00 | |||
| 5 | Ag | 813 | 813 | 0.00 | |||
| 6 | Ag | 579 | 579 | 0.00 | |||
| 7 | Ag | 223 | 223 | 0.00 | |||
| 8 | Au | 833 | 833 | 132.42 | |||
| 9 | Au | 378 | 378 | 19.52 | |||
| 10 | Au | 171 | 171 | 0.48 | |||
| 11 | Bg | 839 | 839 | 0.00 | |||
| 12 | Bg | 711 | 711 | 0.00 | |||
| 13 | Bu | 3515 | 3515 | 40.23 | |||
| 14 | Bu | 1905 | 1905 | 45.32 | |||
| 15 | Bu | 1510 | 1510 | 395.25 | |||
| 16 | Bu | 1218 | 1218 | 44.02 | |||
| 17 | Bu | 608 | 608 | 18.49 | |||
| 18 | Bu | 62i | 62i | 51.38 |
| A | B | C |
|---|---|---|
| 0.17116 | 0.12736 | 0.07303 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.062 | 0.785 | 0.000 |
| C2 | 0.062 | -0.785 | 0.000 |
| O3 | 1.201 | 1.376 | 0.000 |
| O4 | -1.201 | -1.376 | 0.000 |
| O5 | -1.201 | 1.327 | 0.000 |
| O6 | 1.201 | -1.327 | 0.000 |
| H7 | 1.769 | 0.506 | 0.000 |
| H8 | -1.769 | -0.506 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5757 | 1.3943 | 2.4426 | 1.2608 | 2.4611 | 1.8523 | 2.1404 | C2 | 1.5757 | 2.4426 | 1.3943 | 2.4611 | 1.2608 | 2.1404 | 1.8523 | O3 | 1.3943 | 2.4426 | 3.6522 | 2.4024 | 2.7024 | 1.0383 | 3.5160 | O4 | 2.4426 | 1.3943 | 3.6522 | 2.7024 | 2.4024 | 3.5160 | 1.0383 | O5 | 1.2608 | 2.4611 | 2.4024 | 2.7024 | 3.5792 | 3.0810 | 1.9192 | O6 | 2.4611 | 1.2608 | 2.7024 | 2.4024 | 3.5792 | 1.9192 | 3.0810 | H7 | 1.8523 | 2.1404 | 1.0383 | 3.5160 | 3.0810 | 1.9192 | 3.6799 | H8 | 2.1404 | 1.8523 | 3.5160 | 1.0383 | 1.9192 | 3.0810 | 3.6799 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 110.507 | C1 | C2 | O6 | 119.967 | |
| C1 | O3 | H7 | 98.119 | C2 | C1 | O3 | 110.507 | |
| C2 | C1 | O5 | 119.967 | C2 | O4 | H8 | 98.119 | |
| O3 | C1 | O5 | 129.526 | O4 | C2 | O6 | 129.526 |