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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 | -228.054408 |
| Energy at 298.15K | |
| Nuclear repulsion energy | 129.044371 |
| 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 | 3114 | 3020 | ||||
| 2 | Ag | 3029 | 2937 | ||||
| 3 | Ag | 1597 | 1549 | ||||
| 4 | Ag | 1484 | 1439 | ||||
| 5 | Ag | 1212 | 1175 | ||||
| 6 | Ag | 1004 | 974 | ||||
| 7 | Ag | 788 | 764 | ||||
| 8 | Ag | 439 | 426 | ||||
| 9 | Au | 3100 | 3006 | ||||
| 10 | Au | 1545 | 1499 | ||||
| 11 | Au | 1152 | 1117 | ||||
| 12 | Au | 186 | 181 | ||||
| 13 | Au | 42i | 41i | ||||
| 14 | Bg | 3099 | 3006 | ||||
| 15 | Bg | 1546 | 1499 | ||||
| 16 | Bg | 1158 | 1123 | ||||
| 17 | Bg | 234 | 227 | ||||
| 18 | Bu | 3113 | 3019 | ||||
| 19 | Bu | 3027 | 2936 | ||||
| 20 | Bu | 1593 | 1544 | ||||
| 21 | Bu | 1469 | 1425 | ||||
| 22 | Bu | 1142 | 1108 | ||||
| 23 | Bu | 964 | 934 | ||||
| 24 | Bu | 275 | 266 |
| A | B | C |
|---|---|---|
| 0.92685 | 0.14496 | 0.13173 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -0.485 | 0.611 | 0.000 |
| O2 | 0.485 | -0.611 | 0.000 |
| C3 | 0.485 | 1.734 | 0.000 |
| C4 | -0.485 | -1.734 | 0.000 |
| H5 | -0.142 | 2.635 | 0.000 |
| H6 | 1.114 | 1.704 | 0.898 |
| H7 | 1.114 | 1.704 | -0.898 |
| H8 | 0.142 | -2.635 | 0.000 |
| H9 | -1.114 | -1.704 | 0.898 |
| H10 | -1.114 | -1.704 | -0.898 |
| O1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.5603 | 1.4829 | 2.3449 | 2.0527 | 2.1346 | 2.1346 | 3.3064 | 2.5618 | 2.5618 | O2 | 1.5603 | 2.3449 | 1.4829 | 3.3064 | 2.5618 | 2.5618 | 2.0527 | 2.1346 | 2.1346 | C3 | 1.4829 | 2.3449 | 3.6001 | 1.0978 | 1.0974 | 1.0974 | 4.3822 | 3.8959 | 3.8959 | C4 | 2.3449 | 1.4829 | 3.6001 | 4.3822 | 3.8959 | 3.8959 | 1.0978 | 1.0974 | 1.0974 | H5 | 2.0527 | 3.3064 | 1.0978 | 4.3822 | 1.8033 | 1.8033 | 5.2779 | 4.5364 | 4.5364 | H6 | 2.1346 | 2.5618 | 1.0974 | 3.8959 | 1.8033 | 1.7968 | 4.5364 | 4.0714 | 4.4502 | H7 | 2.1346 | 2.5618 | 1.0974 | 3.8959 | 1.8033 | 1.7968 | 4.5364 | 4.4502 | 4.0714 | H8 | 3.3064 | 2.0527 | 4.3822 | 1.0978 | 5.2779 | 4.5364 | 4.5364 | 1.8033 | 1.8033 | H9 | 2.5618 | 2.1346 | 3.8959 | 1.0974 | 4.5364 | 4.0714 | 4.4502 | 1.8033 | 1.7968 | H10 | 2.5618 | 2.1346 | 3.8959 | 1.0974 | 4.5364 | 4.4502 | 4.0714 | 1.8033 | 1.7968 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | O2 | C4 | 100.777 | O1 | C3 | H5 | 104.395 | |
| O1 | C3 | H6 | 110.756 | O1 | C3 | H7 | 110.756 | |
| O2 | O1 | C3 | 100.777 | O2 | C4 | H8 | 104.395 | |
| O2 | C4 | H9 | 110.756 | O2 | C4 | H10 | 110.756 | |
| H5 | C3 | H6 | 110.463 | H5 | C3 | H7 | 110.463 | |
| H6 | C3 | H7 | 109.901 | H8 | C4 | H9 | 110.463 | |
| H8 | C4 | H10 | 110.463 | H9 | C4 | H10 | 109.901 |