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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -153.592724 |
| Energy at 298.15K | |
| HF Energy | -152.925719 |
| Nuclear repulsion energy | 75.313791 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3139 | 3022 | ||||
| 2 | A1 | 1555 | 1498 | ||||
| 3 | A1 | 1307 | 1259 | ||||
| 4 | A1 | 1156 | 1113 | ||||
| 5 | A1 | 897 | 864 | ||||
| 6 | A2 | 3202 | 3083 | ||||
| 7 | A2 | 1179 | 1135 | ||||
| 8 | A2 | 1055 | 1016 | ||||
| 9 | B1 | 3218 | 3098 | ||||
| 10 | B1 | 1179 | 1135 | ||||
| 11 | B1 | 819 | 789 | ||||
| 12 | B2 | 3130 | 3014 | ||||
| 13 | B2 | 1521 | 1464 | ||||
| 14 | B2 | 1160 | 1117 | ||||
| 15 | B2 | 839 | 808 |
| A | B | C |
|---|---|---|
| 0.85121 | 0.74573 | 0.47311 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.858 |
| C2 | 0.000 | 0.731 | -0.374 |
| C3 | 0.000 | -0.731 | -0.374 |
| H4 | 0.917 | 1.259 | -0.593 |
| H5 | -0.917 | 1.259 | -0.593 |
| H6 | -0.917 | -1.259 | -0.593 |
| H7 | 0.917 | -1.259 | -0.593 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4324 | 1.4324 | 2.1282 | 2.1282 | 2.1282 | 2.1282 | C2 | 1.4324 | 1.4622 | 1.0804 | 1.0804 | 2.2020 | 2.2020 | C3 | 1.4324 | 1.4622 | 2.2020 | 2.2020 | 1.0804 | 1.0804 | H4 | 2.1282 | 1.0804 | 2.2020 | 1.8338 | 3.1148 | 2.5178 | H5 | 2.1282 | 1.0804 | 2.2020 | 1.8338 | 2.5178 | 3.1148 | H6 | 2.1282 | 2.2020 | 1.0804 | 3.1148 | 2.5178 | 1.8338 | H7 | 2.1282 | 2.2020 | 1.0804 | 2.5178 | 3.1148 | 1.8338 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.309 | O1 | C2 | H4 | 115.054 | |
| O1 | C2 | H5 | 115.054 | O1 | C3 | C2 | 59.309 | |
| O1 | C3 | H6 | 115.054 | O1 | C3 | H7 | 115.054 | |
| C2 | O1 | C3 | 61.382 | C2 | C3 | H6 | 119.246 | |
| C2 | C3 | H7 | 119.246 | C3 | C2 | H4 | 119.246 | |
| C3 | C2 | H5 | 119.246 | H4 | C2 | H5 | 116.144 | |
| H6 | C3 | H7 | 116.144 |