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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 | -153.107194 |
| Energy at 298.15K | |
| HF Energy | -152.781486 |
| Nuclear repulsion energy | 73.030823 |
| 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 | 3170 | 3170 | 2.24 | |||
| 2 | A1 | 1580 | 1580 | 0.11 | |||
| 3 | A1 | 1272 | 1272 | 5.39 | |||
| 4 | A1 | 1169 | 1169 | 3.04 | |||
| 5 | A1 | 837 | 837 | 41.01 | |||
| 6 | A2 | 3249 | 3249 | 0.00 | |||
| 7 | A2 | 1224 | 1224 | 0.00 | |||
| 8 | A2 | 1029 | 1029 | 0.00 | |||
| 9 | B1 | 3266 | 3266 | 41.26 | |||
| 10 | B1 | 1135 | 1135 | 2.86 | |||
| 11 | B1 | 851 | 851 | 0.07 | |||
| 12 | B2 | 3158 | 3158 | 16.97 | |||
| 13 | B2 | 1561 | 1561 | 0.02 | |||
| 14 | B2 | 1177 | 1177 | 7.63 | |||
| 15 | B2 | 774 | 774 | 1.87 |
| A | B | C |
|---|---|---|
| 0.77716 | 0.72089 | 0.44080 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.904 |
| C2 | 0.000 | 0.745 | -0.398 |
| C3 | 0.000 | -0.745 | -0.398 |
| H4 | 0.921 | 1.283 | -0.615 |
| H5 | -0.921 | 1.283 | -0.615 |
| H6 | -0.921 | -1.283 | -0.615 |
| H7 | 0.921 | -1.283 | -0.615 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.5006 | 1.5006 | 2.1915 | 2.1915 | 2.1915 | 2.1915 | C2 | 1.5006 | 1.4904 | 1.0882 | 1.0882 | 2.2383 | 2.2383 | C3 | 1.5006 | 1.4904 | 2.2383 | 2.2383 | 1.0882 | 1.0882 | H4 | 2.1915 | 1.0882 | 2.2383 | 1.8411 | 3.1589 | 2.5669 | H5 | 2.1915 | 1.0882 | 2.2383 | 1.8411 | 2.5669 | 3.1589 | H6 | 2.1915 | 2.2383 | 1.0882 | 3.1589 | 2.5669 | 1.8411 | H7 | 2.1915 | 2.2383 | 1.0882 | 2.5669 | 3.1589 | 1.8411 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 60.225 | O1 | C2 | H4 | 114.737 | |
| O1 | C2 | H5 | 114.737 | O1 | C3 | C2 | 60.225 | |
| O1 | C3 | H6 | 114.737 | O1 | C3 | H7 | 114.737 | |
| C2 | O1 | C3 | 59.550 | C2 | C3 | H6 | 119.648 | |
| C2 | C3 | H7 | 119.648 | C3 | C2 | H4 | 119.648 | |
| C3 | C2 | H5 | 119.648 | H4 | C2 | H5 | 115.552 | |
| H6 | C3 | H7 | 115.552 |