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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 | -153.543694 |
| Energy at 298.15K | |
| HF Energy | -152.925476 |
| Nuclear repulsion energy | 75.186745 |
| 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 | 3118 | 3039 | ||||
| 2 | A1 | 1549 | 1510 | ||||
| 3 | A1 | 1300 | 1268 | ||||
| 4 | A1 | 1158 | 1129 | ||||
| 5 | A1 | 900 | 877 | ||||
| 6 | A2 | 3197 | 3116 | ||||
| 7 | A2 | 1176 | 1146 | ||||
| 8 | A2 | 1052 | 1025 | ||||
| 9 | B1 | 3211 | 3130 | ||||
| 10 | B1 | 1175 | 1145 | ||||
| 11 | B1 | 815 | 795 | ||||
| 12 | B2 | 3110 | 3031 | ||||
| 13 | B2 | 1512 | 1474 | ||||
| 14 | B2 | 1157 | 1128 | ||||
| 15 | B2 | 850 | 829 |
| A | B | C |
|---|---|---|
| 0.85288 | 0.73953 | 0.47168 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.856 |
| C2 | 0.000 | 0.734 | -0.373 |
| C3 | 0.000 | -0.734 | -0.373 |
| H4 | 0.920 | 1.265 | -0.592 |
| H5 | -0.920 | 1.265 | -0.592 |
| H6 | -0.920 | -1.265 | -0.592 |
| H7 | 0.920 | -1.265 | -0.592 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4318 | 1.4318 | 2.1317 | 2.1317 | 2.1317 | 2.1317 | C2 | 1.4318 | 1.4681 | 1.0844 | 1.0844 | 2.2115 | 2.2115 | C3 | 1.4318 | 1.4681 | 2.2115 | 2.2115 | 1.0844 | 1.0844 | H4 | 2.1317 | 1.0844 | 2.2115 | 1.8396 | 3.1283 | 2.5302 | H5 | 2.1317 | 1.0844 | 2.2115 | 1.8396 | 2.5302 | 3.1283 | H6 | 2.1317 | 2.2115 | 1.0844 | 3.1283 | 2.5302 | 1.8396 | H7 | 2.1317 | 2.2115 | 1.0844 | 2.5302 | 3.1283 | 1.8396 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.158 | O1 | C2 | H4 | 115.117 | |
| O1 | C2 | H5 | 115.117 | O1 | C3 | C2 | 59.158 | |
| O1 | C3 | H6 | 115.117 | O1 | C3 | H7 | 115.117 | |
| C2 | O1 | C3 | 61.685 | C2 | C3 | H6 | 119.321 | |
| C2 | C3 | H7 | 119.321 | C3 | C2 | H4 | 119.321 | |
| C3 | C2 | H5 | 119.321 | H4 | C2 | H5 | 116.028 | |
| H6 | C3 | H7 | 116.028 |