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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 | -377.161750 |
| Energy at 298.15K | -377.165991 |
| HF Energy | -376.368549 |
| Nuclear repulsion energy | 235.465994 |
| 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 | 3833 | 3541 | 0.00 | |||
| 2 | Ag | 2006 | 1853 | 0.00 | |||
| 3 | Ag | 1582 | 1462 | 0.00 | |||
| 4 | Ag | 1317 | 1217 | 0.00 | |||
| 5 | Ag | 892 | 824 | 0.00 | |||
| 6 | Ag | 598 | 552 | 0.00 | |||
| 7 | Ag | 443 | 409 | 0.00 | |||
| 8 | Au | 707 | 653 | 259.95 | |||
| 9 | Au | 490 | 452 | 81.96 | |||
| 10 | Au | 124 | 115 | 6.70 | |||
| 11 | Bg | 844 | 779 | 0.00 | |||
| 12 | Bg | 696 | 643 | 0.00 | |||
| 13 | Bu | 3836 | 3543 | 315.89 | |||
| 14 | Bu | 2006 | 1853 | 530.53 | |||
| 15 | Bu | 1436 | 1326 | 962.71 | |||
| 16 | Bu | 1296 | 1198 | 6.67 | |||
| 17 | Bu | 708 | 654 | 28.13 | |||
| 18 | Bu | 294 | 271 | 52.23 |
| A | B | C |
|---|---|---|
| 0.19593 | 0.12947 | 0.07796 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.050 | 0.765 | 0.000 |
| C2 | 0.050 | -0.765 | 0.000 |
| O3 | 1.116 | 1.371 | 0.000 |
| O4 | -1.116 | -1.371 | 0.000 |
| O5 | -1.116 | 1.308 | 0.000 |
| O6 | 1.116 | -1.308 | 0.000 |
| H7 | 1.812 | 0.697 | 0.000 |
| H8 | -1.812 | -0.697 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5327 | 1.3143 | 2.3869 | 1.1965 | 2.3783 | 1.8633 | 2.2892 | C2 | 1.5327 | 2.3869 | 1.3143 | 2.3783 | 1.1965 | 2.2892 | 1.8633 | O3 | 1.3143 | 2.3869 | 3.5356 | 2.2332 | 2.6789 | 0.9687 | 3.5846 | O4 | 2.3869 | 1.3143 | 3.5356 | 2.6789 | 2.2332 | 3.5846 | 0.9687 | O5 | 1.1965 | 2.3783 | 2.2332 | 2.6789 | 3.4390 | 2.9912 | 2.1222 | O6 | 2.3783 | 1.1965 | 2.6789 | 2.2332 | 3.4390 | 2.1222 | 2.9912 | H7 | 1.8633 | 2.2892 | 0.9687 | 3.5846 | 2.9912 | 2.1222 | 3.8828 | H8 | 2.2892 | 1.8633 | 3.5846 | 0.9687 | 2.1222 | 2.9912 | 3.8828 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 113.716 | C1 | C2 | O6 | 120.751 | |
| C1 | O3 | H7 | 108.451 | C2 | C1 | O3 | 113.716 | |
| C2 | C1 | O5 | 120.751 | C2 | O4 | H8 | 108.451 | |
| O3 | C1 | O5 | 125.533 | O4 | C2 | O6 | 125.533 |