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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 | -153.374569 |
| Energy at 298.15K | |
| HF Energy | -152.871970 |
| Nuclear repulsion energy | 74.938877 |
| 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 | 3165 | 3002 | ||||
| 2 | A1 | 1591 | 1509 | ||||
| 3 | A1 | 1316 | 1248 | ||||
| 4 | A1 | 1186 | 1125 | ||||
| 5 | A1 | 908 | 862 | ||||
| 6 | A2 | 3245 | 3078 | ||||
| 7 | A2 | 1203 | 1141 | ||||
| 8 | A2 | 1061 | 1006 | ||||
| 9 | B1 | 3259 | 3091 | ||||
| 10 | B1 | 1182 | 1121 | ||||
| 11 | B1 | 832 | 789 | ||||
| 12 | B2 | 3156 | 2993 | ||||
| 13 | B2 | 1552 | 1472 | ||||
| 14 | B2 | 1164 | 1104 | ||||
| 15 | B2 | 858 | 813 |
| A | B | C |
|---|---|---|
| 0.84500 | 0.73694 | 0.46784 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.861 |
| C2 | 0.000 | 0.735 | -0.375 |
| C3 | 0.000 | -0.735 | -0.375 |
| H4 | 0.918 | 1.271 | -0.597 |
| H5 | -0.918 | 1.271 | -0.597 |
| H6 | -0.918 | -1.271 | -0.597 |
| H7 | 0.918 | -1.271 | -0.597 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4384 | 1.4384 | 2.1413 | 2.1413 | 2.1413 | 2.1413 | C2 | 1.4384 | 1.4702 | 1.0857 | 1.0857 | 2.2171 | 2.2171 | C3 | 1.4384 | 1.4702 | 2.2171 | 2.2171 | 1.0857 | 1.0857 | H4 | 2.1413 | 1.0857 | 2.2171 | 1.8356 | 3.1351 | 2.5416 | H5 | 2.1413 | 1.0857 | 2.2171 | 1.8356 | 2.5416 | 3.1351 | H6 | 2.1413 | 2.2171 | 1.0857 | 3.1351 | 2.5416 | 1.8356 | H7 | 2.1413 | 2.2171 | 1.0857 | 2.5416 | 3.1351 | 1.8356 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.266 | O1 | C2 | H4 | 115.348 | |
| O1 | C2 | H5 | 115.348 | O1 | C3 | C2 | 59.266 | |
| O1 | C3 | H6 | 115.348 | O1 | C3 | H7 | 115.348 | |
| C2 | O1 | C3 | 61.467 | C2 | C3 | H6 | 119.564 | |
| C2 | C3 | H7 | 119.564 | C3 | C2 | H4 | 119.564 | |
| C3 | C2 | H5 | 119.564 | H4 | C2 | H5 | 115.423 | |
| H6 | C3 | H7 | 115.423 |
Electronic state