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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 | -377.763656 |
| Energy at 298.15K | -377.767819 |
| HF Energy | -376.520076 |
| Nuclear repulsion energy | 234.241907 |
| 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 | 3656 | 3471 | 0.00 | |||
| 2 | Ag | 1822 | 1730 | 0.00 | |||
| 3 | Ag | 1475 | 1400 | 0.00 | |||
| 4 | Ag | 1242 | 1179 | 0.00 | |||
| 5 | Ag | 836 | 794 | 0.00 | |||
| 6 | Ag | 572 | 543 | 0.00 | |||
| 7 | Ag | 411 | 391 | 0.00 | |||
| 8 | Au | 726 | 689 | 179.07 | |||
| 9 | Au | 467 | 443 | 45.39 | |||
| 10 | Au | 130 | 123 | 5.36 | |||
| 11 | Bg | 838 | 796 | 0.00 | |||
| 12 | Bg | 723 | 687 | 0.00 | |||
| 13 | Bu | 3661 | 3476 | 286.90 | |||
| 14 | Bu | 1852 | 1758 | 371.18 | |||
| 15 | Bu | 1352 | 1284 | 785.91 | |||
| 16 | Bu | 1222 | 1160 | 11.65 | |||
| 17 | Bu | 674 | 640 | 21.81 | |||
| 18 | Bu | 266 | 252 | 54.98 |
| A | B | C |
|---|---|---|
| 0.19261 | 0.12900 | 0.07726 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.054 | 0.765 | 0.000 |
| C2 | 0.054 | -0.765 | 0.000 |
| O3 | 1.127 | 1.366 | 0.000 |
| O4 | -1.127 | -1.366 | 0.000 |
| O5 | -1.127 | 1.322 | 0.000 |
| O6 | 1.127 | -1.322 | 0.000 |
| H7 | 1.784 | 0.645 | 0.000 |
| H8 | -1.784 | -0.645 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5331 | 1.3249 | 2.3861 | 1.2092 | 2.3971 | 1.8412 | 2.2318 | C2 | 1.5331 | 2.3861 | 1.3249 | 2.3971 | 1.2092 | 2.2318 | 1.8412 | O3 | 1.3249 | 2.3861 | 3.5422 | 2.2542 | 2.6880 | 0.9756 | 3.5380 | O4 | 2.3861 | 1.3249 | 3.5422 | 2.6880 | 2.2542 | 3.5380 | 0.9756 | O5 | 1.2092 | 2.3971 | 2.2542 | 2.6880 | 3.4737 | 2.9882 | 2.0735 | O6 | 2.3971 | 1.2092 | 2.6880 | 2.2542 | 3.4737 | 2.0735 | 2.9882 | H7 | 1.8412 | 2.2318 | 0.9756 | 3.5380 | 2.9882 | 2.0735 | 3.7936 | H8 | 2.2318 | 1.8412 | 3.5380 | 0.9756 | 2.0735 | 2.9882 | 3.7936 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 113.005 | C1 | C2 | O6 | 121.431 | |
| C1 | O3 | H7 | 105.313 | C2 | C1 | O3 | 113.005 | |
| C2 | C1 | O5 | 121.431 | C2 | O4 | H8 | 105.313 | |
| O3 | C1 | O5 | 125.564 | O4 | C2 | O6 | 125.564 |