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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 | -153.455963 |
| Energy at 298.15K | |
| HF Energy | -152.933333 |
| Nuclear repulsion energy | 76.114967 |
| 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 | 3225 | 3225 | 11.28 | |||
| 2 | A1 | 1619 | 1619 | 3.36 | |||
| 3 | A1 | 1371 | 1371 | 15.76 | |||
| 4 | A1 | 1230 | 1230 | 0.99 | |||
| 5 | A1 | 957 | 957 | 74.16 | |||
| 6 | A2 | 3303 | 3303 | 0.00 | |||
| 7 | A2 | 1225 | 1225 | 0.00 | |||
| 8 | A2 | 1105 | 1105 | 0.00 | |||
| 9 | B1 | 3319 | 3319 | 35.35 | |||
| 10 | B1 | 1235 | 1235 | 5.80 | |||
| 11 | B1 | 852 | 852 | 0.11 | |||
| 12 | B2 | 3214 | 3214 | 31.53 | |||
| 13 | B2 | 1573 | 1573 | 0.01 | |||
| 14 | B2 | 1230 | 1230 | 0.51 | |||
| 15 | B2 | 937 | 937 | 10.17 |
| A | B | C |
|---|---|---|
| 0.88151 | 0.75206 | 0.48388 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.841 |
| C2 | 0.000 | 0.727 | -0.366 |
| C3 | 0.000 | -0.727 | -0.366 |
| H4 | 0.912 | 1.257 | -0.582 |
| H5 | -0.912 | 1.257 | -0.582 |
| H6 | -0.912 | -1.257 | -0.582 |
| H7 | 0.912 | -1.257 | -0.582 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4093 | 1.4093 | 2.1061 | 2.1061 | 2.1061 | 2.1061 | C2 | 1.4093 | 1.4547 | 1.0761 | 1.0761 | 2.1942 | 2.1942 | C3 | 1.4093 | 1.4547 | 2.1942 | 2.1942 | 1.0761 | 1.0761 | H4 | 2.1061 | 1.0761 | 2.1942 | 1.8232 | 3.1052 | 2.5135 | H5 | 2.1061 | 1.0761 | 2.1942 | 1.8232 | 2.5135 | 3.1052 | H6 | 2.1061 | 2.1942 | 1.0761 | 3.1052 | 2.5135 | 1.8232 | H7 | 2.1061 | 2.1942 | 1.0761 | 2.5135 | 3.1052 | 1.8232 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 58.928 | O1 | C2 | H4 | 115.199 | |
| O1 | C2 | H5 | 115.199 | O1 | C3 | C2 | 58.928 | |
| O1 | C3 | H6 | 115.199 | O1 | C3 | H7 | 115.199 | |
| C2 | O1 | C3 | 62.144 | C2 | C3 | H6 | 119.470 | |
| C2 | C3 | H7 | 119.470 | C3 | C2 | H4 | 119.470 | |
| C3 | C2 | H5 | 119.470 | H4 | C2 | H5 | 115.811 | |
| H6 | C3 | H7 | 115.811 |