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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 | -153.984213 |
| Energy at 298.15K | |
| HF Energy | -153.458179 |
| Nuclear repulsion energy | 74.890858 |
| 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' | 3869 | 3869 | ||||
| 2 | A' | 3242 | 3242 | ||||
| 3 | A' | 3064 | 3064 | ||||
| 4 | A' | 1554 | 1554 | ||||
| 5 | A' | 1507 | 1507 | ||||
| 6 | A' | 1457 | 1457 | ||||
| 7 | A' | 1256 | 1256 | ||||
| 8 | A' | 1086 | 1086 | ||||
| 9 | A' | 1026 | 1026 | ||||
| 10 | A' | 606 | 606 | ||||
| 11 | A' | 376 | 376 | ||||
| 12 | A" | 3362 | 3362 | ||||
| 13 | A" | 3111 | 3111 | ||||
| 14 | A" | 1309 | 1309 | ||||
| 15 | A" | 1192 | 1192 | ||||
| 16 | A" | 816 | 816 | ||||
| 17 | A" | 281 | 281 | ||||
| 18 | A" | 104i | 104i |
| A | B | C |
|---|---|---|
| 1.25872 | 0.33051 | 0.29174 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -1.109 | -0.365 | 0.000 |
| C2 | 0.000 | 0.538 | 0.000 |
| C3 | 1.255 | -0.261 | 0.000 |
| H4 | -1.903 | 0.177 | 0.000 |
| H5 | -0.030 | 1.185 | 0.885 |
| H6 | -0.030 | 1.185 | -0.885 |
| H7 | 1.653 | -0.646 | -0.926 |
| H8 | 1.653 | -0.646 | 0.926 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4300 | 2.3663 | 0.9611 | 2.0853 | 2.0853 | 2.9272 | 2.9272 | C2 | 1.4300 | 1.4876 | 1.9373 | 1.0965 | 1.0965 | 2.2348 | 2.2348 | C3 | 2.3663 | 1.4876 | 3.1884 | 2.1269 | 2.1269 | 1.0793 | 1.0793 | H4 | 0.9611 | 1.9373 | 3.1884 | 2.3042 | 2.3042 | 3.7664 | 3.7664 | H5 | 2.0853 | 1.0965 | 2.1269 | 2.3042 | 1.7701 | 3.0768 | 2.4876 | H6 | 2.0853 | 1.0965 | 2.1269 | 2.3042 | 1.7701 | 2.4876 | 3.0768 | H7 | 2.9272 | 2.2348 | 1.0793 | 3.7664 | 3.0768 | 2.4876 | 1.8519 | H8 | 2.9272 | 2.2348 | 1.0793 | 3.7664 | 2.4876 | 3.0768 | 1.8519 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 108.376 | O1 | C2 | H5 | 110.556 | |
| O1 | C2 | H6 | 110.556 | C2 | O1 | H4 | 106.580 | |
| C2 | C3 | H7 | 120.223 | C2 | C3 | H8 | 120.223 | |
| C3 | C2 | H5 | 109.857 | C3 | C2 | H6 | 109.857 | |
| H5 | C2 | H6 | 107.637 | H7 | C3 | H8 | 118.165 |