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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 | -378.148890 |
| Energy at 298.15K | -378.153029 |
| HF Energy | -377.770575 |
| Nuclear repulsion energy | 233.962151 |
| 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 | 3671 | 3671 | 0.00 | |||
| 2 | Ag | 1837 | 1837 | 0.00 | |||
| 3 | Ag | 1471 | 1471 | 0.00 | |||
| 4 | Ag | 1234 | 1234 | 0.00 | |||
| 5 | Ag | 832 | 832 | 0.00 | |||
| 6 | Ag | 569 | 569 | 0.00 | |||
| 7 | Ag | 417 | 417 | 0.00 | |||
| 8 | Au | 717 | 717 | 238.46 | |||
| 9 | Au | 465 | 465 | 62.05 | |||
| 10 | Au | 128 | 128 | 5.73 | |||
| 11 | Bg | 826 | 826 | 0.00 | |||
| 12 | Bg | 706 | 706 | 0.00 | |||
| 13 | Bu | 3672 | 3672 | 202.21 | |||
| 14 | Bu | 1854 | 1854 | 401.18 | |||
| 15 | Bu | 1363 | 1363 | 867.40 | |||
| 16 | Bu | 1210 | 1210 | 22.63 | |||
| 17 | Bu | 677 | 677 | 24.18 | |||
| 18 | Bu | 276 | 276 | 53.45 |
| A | B | C |
|---|---|---|
| 0.19303 | 0.12799 | 0.07696 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.054 | 0.769 | 0.000 |
| C2 | 0.054 | -0.769 | 0.000 |
| O3 | 1.125 | 1.374 | 0.000 |
| O4 | -1.125 | -1.374 | 0.000 |
| O5 | -1.125 | 1.322 | 0.000 |
| O6 | 1.125 | -1.322 | 0.000 |
| H7 | 1.809 | 0.683 | 0.000 |
| H8 | -1.809 | -0.683 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5423 | 1.3245 | 2.3957 | 1.2052 | 2.4008 | 1.8650 | 2.2785 | C2 | 1.5423 | 2.3957 | 1.3245 | 2.4008 | 1.2052 | 2.2785 | 1.8650 | O3 | 1.3245 | 2.3957 | 3.5508 | 2.2498 | 2.6961 | 0.9722 | 3.5832 | O4 | 2.3957 | 1.3245 | 3.5508 | 2.6961 | 2.2498 | 3.5832 | 0.9722 | O5 | 1.2052 | 2.4008 | 2.2498 | 2.6961 | 3.4719 | 3.0026 | 2.1194 | O6 | 2.4008 | 1.2052 | 2.6961 | 2.2498 | 3.4719 | 2.1194 | 3.0026 | H7 | 1.8650 | 2.2785 | 0.9722 | 3.5832 | 3.0026 | 2.1194 | 3.8679 | H8 | 2.2785 | 1.8650 | 3.5832 | 0.9722 | 2.1194 | 3.0026 | 3.8679 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 113.153 | C1 | C2 | O6 | 121.319 | |
| C1 | O3 | H7 | 107.601 | C2 | C1 | O3 | 113.153 | |
| C2 | C1 | O5 | 121.319 | C2 | O4 | H8 | 107.601 | |
| O3 | C1 | O5 | 125.528 | O4 | C2 | O6 | 125.528 |