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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 | -153.544320 |
| Energy at 298.15K | |
| HF Energy | -152.925381 |
| Nuclear repulsion energy | 75.154412 |
| 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 | 3115 | 2955 | ||||
| 2 | A1 | 1549 | 1469 | ||||
| 3 | A1 | 1299 | 1233 | ||||
| 4 | A1 | 1157 | 1097 | ||||
| 5 | A1 | 898 | 852 | ||||
| 6 | A2 | 3194 | 3030 | ||||
| 7 | A2 | 1176 | 1115 | ||||
| 8 | A2 | 1051 | 997 | ||||
| 9 | B1 | 3208 | 3044 | ||||
| 10 | B1 | 1174 | 1113 | ||||
| 11 | B1 | 815 | 773 | ||||
| 12 | B2 | 3107 | 2947 | ||||
| 13 | B2 | 1512 | 1434 | ||||
| 14 | B2 | 1156 | 1097 | ||||
| 15 | B2 | 846 | 803 |
| A | B | C |
|---|---|---|
| 0.85127 | 0.73963 | 0.47129 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.857 |
| C2 | 0.000 | 0.734 | -0.374 |
| C3 | 0.000 | -0.734 | -0.374 |
| H4 | 0.920 | 1.265 | -0.593 |
| H5 | -0.920 | 1.265 | -0.593 |
| H6 | -0.920 | -1.265 | -0.593 |
| H7 | 0.920 | -1.265 | -0.593 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4330 | 1.4330 | 2.1326 | 2.1326 | 2.1326 | 2.1326 | C2 | 1.4330 | 1.4679 | 1.0847 | 1.0847 | 2.2114 | 2.2114 | C3 | 1.4330 | 1.4679 | 2.2114 | 2.2114 | 1.0847 | 1.0847 | H4 | 2.1326 | 1.0847 | 2.2114 | 1.8402 | 3.1286 | 2.5301 | H5 | 2.1326 | 1.0847 | 2.2114 | 1.8402 | 2.5301 | 3.1286 | H6 | 2.1326 | 2.2114 | 1.0847 | 3.1286 | 2.5301 | 1.8402 | H7 | 2.1326 | 2.2114 | 1.0847 | 2.5301 | 3.1286 | 1.8402 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.192 | O1 | C2 | H4 | 115.087 | |
| O1 | C2 | H5 | 115.087 | O1 | C3 | C2 | 59.192 | |
| O1 | C3 | H6 | 115.087 | O1 | C3 | H7 | 115.087 | |
| C2 | O1 | C3 | 61.617 | C2 | C3 | H6 | 119.319 | |
| C2 | C3 | H7 | 119.319 | C3 | C2 | H4 | 119.319 | |
| C3 | C2 | H5 | 119.319 | H4 | C2 | H5 | 116.047 | |
| H6 | C3 | H7 | 116.047 |