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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -152.865496 |
| Energy at 298.15K | -152.870028 |
| HF Energy | -152.582782 |
| Nuclear repulsion energy | 73.425491 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3484 | 3484 | ||||
| 2 | A' | 3211 | 3211 | ||||
| 3 | A' | 3049 | 3049 | ||||
| 4 | A' | 1626 | 1626 | ||||
| 5 | A' | 1558 | 1558 | ||||
| 6 | A' | 1488 | 1488 | ||||
| 7 | A' | 1274 | 1274 | ||||
| 8 | A' | 1017 | 1017 | ||||
| 9 | A' | 952 | 952 | ||||
| 10 | A' | 633 | 633 | ||||
| 11 | A' | 360 | 360 | ||||
| 12 | A" | 3322 | 3322 | ||||
| 13 | A" | 3081 | 3081 | ||||
| 14 | A" | 1350 | 1350 | ||||
| 15 | A" | 1195 | 1195 | ||||
| 16 | A" | 860 | 860 | ||||
| 17 | A" | 292 | 292 | ||||
| 18 | A" | 24 | 24 |
| A | B | C |
|---|---|---|
| 1.19032 | 0.32056 | 0.28046 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -1.121 | -0.417 | 0.000 |
| C2 | 0.000 | 0.564 | 0.000 |
| C3 | 1.283 | -0.219 | 0.000 |
| H4 | -1.959 | 0.118 | 0.000 |
| H5 | -0.041 | 1.209 | 0.888 |
| H6 | -0.041 | 1.209 | -0.888 |
| H7 | 1.653 | -0.637 | -0.927 |
| H8 | 1.653 | -0.637 | 0.927 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4891 | 2.4122 | 0.9945 | 2.1443 | 2.1443 | 2.9331 | 2.9331 | C2 | 1.4891 | 1.5030 | 2.0091 | 1.0986 | 1.0986 | 2.2437 | 2.2437 | C3 | 2.4122 | 1.5030 | 3.2598 | 2.1402 | 2.1402 | 1.0822 | 1.0822 | H4 | 0.9945 | 2.0091 | 3.2598 | 2.3787 | 2.3787 | 3.8052 | 3.8052 | H5 | 2.1443 | 1.0986 | 2.1402 | 2.3787 | 1.7761 | 3.0939 | 2.5058 | H6 | 2.1443 | 1.0986 | 2.1402 | 2.3787 | 1.7761 | 2.5058 | 3.0939 | H7 | 2.9331 | 2.2437 | 1.0822 | 3.8052 | 3.0939 | 2.5058 | 1.8539 | H8 | 2.9331 | 2.2437 | 1.0822 | 3.8052 | 2.5058 | 3.0939 | 1.8539 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 107.450 | O1 | C2 | H5 | 111.028 | |
| O1 | C2 | H6 | 111.028 | C2 | O1 | H4 | 106.276 | |
| C2 | C3 | H7 | 119.547 | C2 | C3 | H8 | 119.547 | |
| C3 | C2 | H5 | 109.728 | C3 | C2 | H6 | 109.728 | |
| H5 | C2 | H6 | 107.880 | H7 | C3 | H8 | 117.871 |