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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 | -153.420341 |
| Energy at 298.15K | |
| HF Energy | -152.885671 |
| Nuclear repulsion energy | 74.082603 |
| 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 | 3128 | 3056 | ||||
| 2 | A1 | 1579 | 1542 | ||||
| 3 | A1 | 1311 | 1281 | ||||
| 4 | A1 | 1171 | 1144 | ||||
| 5 | A1 | 900 | 879 | ||||
| 6 | A2 | 3205 | 3131 | ||||
| 7 | A2 | 1198 | 1171 | ||||
| 8 | A2 | 1051 | 1027 | ||||
| 9 | B1 | 3220 | 3145 | ||||
| 10 | B1 | 1172 | 1145 | ||||
| 11 | B1 | 829 | 810 | ||||
| 12 | B2 | 3120 | 3048 | ||||
| 13 | B2 | 1541 | 1505 | ||||
| 14 | B2 | 1152 | 1125 | ||||
| 15 | B2 | 847 | 827 |
| A | B | C |
|---|---|---|
| 0.82003 | 0.72472 | 0.45798 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.874 |
| C2 | 0.000 | 0.741 | -0.384 |
| C3 | 0.000 | -0.741 | -0.384 |
| H4 | 0.932 | 1.279 | -0.594 |
| H5 | -0.932 | 1.279 | -0.594 |
| H6 | -0.932 | -1.279 | -0.594 |
| H7 | 0.932 | -1.279 | -0.594 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4598 | 1.4598 | 2.1589 | 2.1589 | 2.1589 | 2.1589 | C2 | 1.4598 | 1.4810 | 1.0971 | 1.0971 | 2.2344 | 2.2344 | C3 | 1.4598 | 1.4810 | 2.2344 | 2.2344 | 1.0971 | 1.0971 | H4 | 2.1589 | 1.0971 | 2.2344 | 1.8648 | 3.1657 | 2.5582 | H5 | 2.1589 | 1.0971 | 2.2344 | 1.8648 | 2.5582 | 3.1657 | H6 | 2.1589 | 2.2344 | 1.0971 | 3.1657 | 2.5582 | 1.8648 | H7 | 2.1589 | 2.2344 | 1.0971 | 2.5582 | 3.1657 | 1.8648 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.517 | O1 | C2 | H4 | 114.461 | |
| O1 | C2 | H5 | 114.461 | O1 | C3 | C2 | 59.517 | |
| O1 | C3 | H6 | 114.461 | O1 | C3 | H7 | 114.461 | |
| C2 | O1 | C3 | 60.966 | C2 | C3 | H6 | 119.401 | |
| C2 | C3 | H7 | 119.401 | C3 | C2 | H4 | 119.401 | |
| C3 | C2 | H5 | 119.401 | H4 | C2 | H5 | 116.400 | |
| H6 | C3 | H7 | 116.400 |