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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 | -377.713473 |
| Energy at 298.15K | -377.717456 |
| HF Energy | -376.504897 |
| Nuclear repulsion energy | 233.422982 |
| 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 | 3700 | 3537 | ||||
| 2 | Ag | 1839 | 1759 | ||||
| 3 | Ag | 1452 | 1388 | ||||
| 4 | Ag | 1232 | 1178 | ||||
| 5 | Ag | 823 | 786 | ||||
| 6 | Ag | 564 | 539 | ||||
| 7 | Ag | 405 | 388 | ||||
| 8 | Au | 659 | 630 | ||||
| 9 | Au | 439 | 420 | ||||
| 10 | Au | 109 | 105 | ||||
| 11 | Bg | 792 | 757 | ||||
| 12 | Bg | 642 | 613 | ||||
| 13 | Bu | 3704 | 3541 | ||||
| 14 | Bu | 1852 | 1770 | ||||
| 15 | Bu | 1346 | 1287 | ||||
| 16 | Bu | 1201 | 1148 | ||||
| 17 | Bu | 671 | 642 | ||||
| 18 | Bu | 257 | 245 |
| A | B | C |
|---|---|---|
| 0.19286 | 0.12685 | 0.07652 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.053 | 0.771 | 0.000 |
| C2 | 0.053 | -0.771 | 0.000 |
| O3 | 1.126 | 1.385 | 0.000 |
| O4 | -1.126 | -1.385 | 0.000 |
| O5 | -1.126 | 1.323 | 0.000 |
| O6 | 1.126 | -1.323 | 0.000 |
| H7 | 1.801 | 0.683 | 0.000 |
| H8 | -1.801 | -0.683 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5459 | 1.3297 | 2.4083 | 1.2061 | 2.4033 | 1.8570 | 2.2739 | C2 | 1.5459 | 2.4083 | 1.3297 | 2.4033 | 1.2061 | 2.2739 | 1.8570 | O3 | 1.3297 | 2.4083 | 3.5701 | 2.2527 | 2.7081 | 0.9742 | 3.5844 | O4 | 2.4083 | 1.3297 | 3.5701 | 2.7081 | 2.2527 | 3.5844 | 0.9742 | O5 | 1.2061 | 2.4033 | 2.2527 | 2.7081 | 3.4744 | 2.9965 | 2.1169 | O6 | 2.4033 | 1.2061 | 2.7081 | 2.2527 | 3.4744 | 2.1169 | 2.9965 | H7 | 1.8570 | 2.2739 | 0.9742 | 3.5844 | 2.9965 | 2.1169 | 3.8534 | H8 | 2.2739 | 1.8570 | 3.5844 | 0.9742 | 2.1169 | 2.9965 | 3.8534 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 113.540 | C1 | C2 | O6 | 121.194 | |
| C1 | O3 | H7 | 106.396 | C2 | C1 | O3 | 113.540 | |
| C2 | C1 | O5 | 121.194 | C2 | O4 | H8 | 106.396 | |
| O3 | C1 | O5 | 125.266 | O4 | C2 | O6 | 125.266 |