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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 | -374.812444 |
| Energy at 298.15K | -374.816642 |
| HF Energy | -374.248301 |
| Nuclear repulsion energy | 232.087297 |
| 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 | 3646 | 3392 | 0.00 | |||
| 2 | Ag | 1897 | 1765 | 0.00 | |||
| 3 | Ag | 1432 | 1333 | 0.00 | |||
| 4 | Ag | 1268 | 1180 | 0.00 | |||
| 5 | Ag | 815 | 758 | 0.00 | |||
| 6 | Ag | 585 | 545 | 0.00 | |||
| 7 | Ag | 429 | 399 | 0.00 | |||
| 8 | Au | 676 | 629 | 361.96 | |||
| 9 | Au | 492 | 457 | 56.29 | |||
| 10 | Au | 160 | 149 | 3.16 | |||
| 11 | Bg | 849 | 790 | 0.00 | |||
| 12 | Bg | 672 | 625 | 0.00 | |||
| 13 | Bu | 3646 | 3393 | 216.26 | |||
| 14 | Bu | 1918 | 1784 | 280.93 | |||
| 15 | Bu | 1337 | 1244 | 883.50 | |||
| 16 | Bu | 1242 | 1156 | 73.62 | |||
| 17 | Bu | 695 | 646 | 24.70 | |||
| 18 | Bu | 272 | 253 | 60.21 |
| A | B | C |
|---|---|---|
| 0.18807 | 0.12773 | 0.07607 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.056 | 0.765 | 0.000 |
| C2 | 0.056 | -0.765 | 0.000 |
| O3 | 1.139 | 1.381 | 0.000 |
| O4 | -1.139 | -1.381 | 0.000 |
| O5 | -1.139 | 1.317 | 0.000 |
| O6 | 1.139 | -1.317 | 0.000 |
| H7 | 1.864 | 0.714 | 0.000 |
| H8 | -1.864 | -0.714 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5347 | 1.3437 | 2.4039 | 1.2153 | 2.4009 | 1.9205 | 2.3360 | C2 | 1.5347 | 2.4039 | 1.3437 | 2.4009 | 1.2153 | 2.3360 | 1.9205 | O3 | 1.3437 | 2.4039 | 3.5795 | 2.2780 | 2.6983 | 0.9857 | 3.6609 | O4 | 2.4039 | 1.3437 | 3.5795 | 2.6983 | 2.2780 | 3.6609 | 0.9857 | O5 | 1.2153 | 2.4009 | 2.2780 | 2.6983 | 3.4824 | 3.0626 | 2.1567 | O6 | 2.4009 | 1.2153 | 2.6983 | 2.2780 | 3.4824 | 2.1567 | 3.0626 | H7 | 1.9205 | 2.3360 | 0.9857 | 3.6609 | 3.0626 | 2.1567 | 3.9919 | H8 | 2.3360 | 1.9205 | 3.6609 | 0.9857 | 2.1567 | 3.0626 | 3.9919 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 113.096 | C1 | C2 | O6 | 121.188 | |
| C1 | O3 | H7 | 110.125 | C2 | C1 | O3 | 113.096 | |
| C2 | C1 | O5 | 121.188 | C2 | O4 | H8 | 110.125 | |
| O3 | C1 | O5 | 125.716 | O4 | C2 | O6 | 125.716 |