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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 | -377.387001 |
| Energy at 298.15K | -377.391024 |
| HF Energy | -376.387730 |
| Nuclear repulsion energy | 232.645133 |
| 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 | 3763 | 3557 | 0.00 | |||
| 2 | Ag | 1865 | 1763 | 0.00 | |||
| 3 | Ag | 1476 | 1395 | 0.00 | |||
| 4 | Ag | 1252 | 1183 | 0.00 | |||
| 5 | Ag | 837 | 791 | 0.00 | |||
| 6 | Ag | 563 | 533 | 0.00 | |||
| 7 | Ag | 417 | 394 | 0.00 | |||
| 8 | Au | 665 | 629 | 222.93 | |||
| 9 | Au | 458 | 433 | 75.43 | |||
| 10 | Au | 111 | 105 | 6.19 | |||
| 11 | Bg | 773 | 731 | 0.00 | |||
| 12 | Bg | 647 | 611 | 0.00 | |||
| 13 | Bu | 3766 | 3560 | 256.75 | |||
| 14 | Bu | 1868 | 1766 | 473.08 | |||
| 15 | Bu | 1354 | 1280 | 799.80 | |||
| 16 | Bu | 1220 | 1153 | 24.48 | |||
| 17 | Bu | 667 | 631 | 23.83 | |||
| 18 | Bu | 273 | 258 | 49.02 |
| A | B | C |
|---|---|---|
| 0.19162 | 0.12612 | 0.07606 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.051 | 0.770 | 0.000 |
| C2 | 0.051 | -0.770 | 0.000 |
| O3 | 1.129 | 1.389 | 0.000 |
| O4 | -1.129 | -1.389 | 0.000 |
| O5 | -1.129 | 1.327 | 0.000 |
| O6 | 1.129 | -1.327 | 0.000 |
| H7 | 1.825 | 0.709 | 0.000 |
| H8 | -1.825 | -0.709 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5438 | 1.3323 | 2.4138 | 1.2133 | 2.4061 | 1.8770 | 2.3100 | C2 | 1.5438 | 2.4138 | 1.3323 | 2.4061 | 1.2133 | 2.3100 | 1.8770 | O3 | 1.3323 | 2.4138 | 3.5804 | 2.2587 | 2.7162 | 0.9736 | 3.6235 | O4 | 2.4138 | 1.3323 | 3.5804 | 2.7162 | 2.2587 | 3.6235 | 0.9736 | O5 | 1.2133 | 2.4061 | 2.2587 | 2.7162 | 3.4842 | 3.0180 | 2.1515 | O6 | 2.4061 | 1.2133 | 2.7162 | 2.2587 | 3.4842 | 2.1515 | 3.0180 | H7 | 1.8770 | 2.3100 | 0.9736 | 3.6235 | 3.0180 | 2.1515 | 3.9160 | H8 | 2.3100 | 1.8770 | 3.6235 | 0.9736 | 2.1515 | 3.0180 | 3.9160 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 113.917 | C1 | C2 | O6 | 121.082 | |
| C1 | O3 | H7 | 107.965 | C2 | C1 | O3 | 113.917 | |
| C2 | C1 | O5 | 121.082 | C2 | O4 | H8 | 107.965 | |
| O3 | C1 | O5 | 125.001 | O4 | C2 | O6 | 125.001 |