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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 | -377.581160 |
| Energy at 298.15K | -377.585348 |
| HF Energy | -376.411769 |
| Nuclear repulsion energy | 234.499690 |
| 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 | 3674 | 3470 | 0.00 | |||
| 2 | Ag | 1844 | 1742 | 0.00 | |||
| 3 | Ag | 1492 | 1409 | 0.00 | |||
| 4 | Ag | 1254 | 1185 | 0.00 | |||
| 5 | Ag | 843 | 796 | 0.00 | |||
| 6 | Ag | 574 | 542 | 0.00 | |||
| 7 | Ag | 418 | 395 | 0.00 | |||
| 8 | Au | 739 | 698 | 177.37 | |||
| 9 | Au | 469 | 443 | 47.34 | |||
| 10 | Au | 134 | 126 | 4.89 | |||
| 11 | Bg | 838 | 792 | 0.00 | |||
| 12 | Bg | 732 | 691 | 0.00 | |||
| 13 | Bu | 3680 | 3476 | 282.75 | |||
| 14 | Bu | 1874 | 1770 | 327.31 | |||
| 15 | Bu | 1370 | 1294 | 790.24 | |||
| 16 | Bu | 1233 | 1165 | 8.64 | |||
| 17 | Bu | 671 | 634 | 21.32 | |||
| 18 | Bu | 276 | 260 | 53.14 |
| A | B | C |
|---|---|---|
| 0.19253 | 0.12962 | 0.07746 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.053 | 0.765 | 0.000 |
| C2 | 0.053 | -0.765 | 0.000 |
| O3 | 1.127 | 1.361 | 0.000 |
| O4 | -1.127 | -1.361 | 0.000 |
| O5 | -1.127 | 1.320 | 0.000 |
| O6 | 1.127 | -1.320 | 0.000 |
| H7 | 1.780 | 0.637 | 0.000 |
| H8 | -1.780 | -0.637 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5333 | 1.3224 | 2.3823 | 1.2091 | 2.3954 | 1.8375 | 2.2247 | C2 | 1.5333 | 2.3823 | 1.3224 | 2.3954 | 1.2091 | 2.2247 | 1.8375 | O3 | 1.3224 | 2.3823 | 3.5351 | 2.2548 | 2.6812 | 0.9750 | 3.5282 | O4 | 2.3823 | 1.3224 | 3.5351 | 2.6812 | 2.2548 | 3.5282 | 0.9750 | O5 | 1.2091 | 2.3954 | 2.2548 | 2.6812 | 3.4712 | 2.9863 | 2.0631 | O6 | 2.3954 | 1.2091 | 2.6812 | 2.2548 | 3.4712 | 2.0631 | 2.9863 | H7 | 1.8375 | 2.2247 | 0.9750 | 3.5282 | 2.9863 | 2.0631 | 3.7816 | H8 | 2.2247 | 1.8375 | 3.5282 | 0.9750 | 2.0631 | 2.9863 | 3.7816 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 112.859 | C1 | C2 | O6 | 121.279 | |
| C1 | O3 | H7 | 105.220 | C2 | C1 | O3 | 112.859 | |
| C2 | C1 | O5 | 121.279 | C2 | O4 | H8 | 105.220 | |
| O3 | C1 | O5 | 125.862 | O4 | C2 | O6 | 125.862 |