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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 | -153.455846 |
| Energy at 298.15K | |
| HF Energy | -152.919333 |
| Nuclear repulsion energy | 74.926939 |
| 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 | 3131 | 3015 | ||||
| 2 | A1 | 1558 | 1501 | ||||
| 3 | A1 | 1297 | 1249 | ||||
| 4 | A1 | 1175 | 1132 | ||||
| 5 | A1 | 877 | 844 | ||||
| 6 | A2 | 3215 | 3095 | ||||
| 7 | A2 | 1194 | 1149 | ||||
| 8 | A2 | 1057 | 1018 | ||||
| 9 | B1 | 3229 | 3109 | ||||
| 10 | B1 | 1178 | 1134 | ||||
| 11 | B1 | 828 | 798 | ||||
| 12 | B2 | 3124 | 3008 | ||||
| 13 | B2 | 1528 | 1471 | ||||
| 14 | B2 | 1161 | 1118 | ||||
| 15 | B2 | 824 | 793 |
| A | B | C |
|---|---|---|
| 0.84258 | 0.73817 | 0.46819 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.862 |
| C2 | 0.000 | 0.734 | -0.377 |
| C3 | 0.000 | -0.734 | -0.377 |
| H4 | 0.921 | 1.267 | -0.594 |
| H5 | -0.921 | 1.267 | -0.594 |
| H6 | -0.921 | -1.267 | -0.594 |
| H7 | 0.921 | -1.267 | -0.594 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4401 | 1.4401 | 2.1386 | 2.1386 | 2.1386 | 2.1386 | C2 | 1.4401 | 1.4688 | 1.0859 | 1.0859 | 2.2140 | 2.2140 | C3 | 1.4401 | 1.4688 | 2.2140 | 2.2140 | 1.0859 | 1.0859 | H4 | 2.1386 | 1.0859 | 2.2140 | 1.8419 | 3.1331 | 2.5345 | H5 | 2.1386 | 1.0859 | 2.2140 | 1.8419 | 2.5345 | 3.1331 | H6 | 2.1386 | 2.2140 | 1.0859 | 3.1331 | 2.5345 | 1.8419 | H7 | 2.1386 | 2.2140 | 1.0859 | 2.5345 | 3.1331 | 1.8419 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.338 | O1 | C2 | H4 | 114.977 | |
| O1 | C2 | H5 | 114.977 | O1 | C3 | C2 | 59.338 | |
| O1 | C3 | H6 | 114.977 | O1 | C3 | H7 | 114.977 | |
| C2 | O1 | C3 | 61.323 | C2 | C3 | H6 | 119.386 | |
| C2 | C3 | H7 | 119.386 | C3 | C2 | H4 | 119.386 | |
| C3 | C2 | H5 | 119.386 | H4 | C2 | H5 | 116.005 | |
| H6 | C3 | H7 | 116.005 |