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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 | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -114.733810 |
| Energy at 298.15K | -114.736401 |
| HF Energy | -114.419506 |
| Nuclear repulsion energy | 35.178748 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3873 | 3873 | ||||
| 2 | A | 3329 | 3329 | ||||
| 3 | A | 3175 | 3175 | ||||
| 4 | A | 1510 | 1510 | ||||
| 5 | A | 1387 | 1387 | ||||
| 6 | A | 1237 | 1237 | ||||
| 7 | A | 1074 | 1074 | ||||
| 8 | A | 688 | 688 | ||||
| 9 | A | 462 | 462 |
| A | B | C |
|---|---|---|
| 6.27080 | 0.99540 | 0.87030 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.683 | 0.027 | -0.076 |
| O2 | 0.673 | -0.126 | 0.026 |
| H3 | -1.231 | -0.896 | 0.118 |
| H4 | -1.128 | 0.989 | 0.203 |
| H5 | 1.069 | 0.750 | -0.075 |
| C1 | O2 | H3 | H4 | H5 | |
|---|---|---|---|---|---|
| C1 | 1.3687 | 1.0911 | 1.0958 | 1.8947 | O2 | 1.3687 | 2.0561 | 2.1258 | 0.9660 | H3 | 1.0911 | 2.0561 | 1.8896 | 2.8343 | H4 | 1.0958 | 2.1258 | 1.8896 | 2.2273 | H5 | 1.8947 | 0.9660 | 2.8343 | 2.2273 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O2 | H5 | 107.231 | O2 | C1 | H3 | 112.929 | |
| O2 | C1 | H4 | 118.804 | H3 | C1 | H4 | 119.549 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.047 | |||
| 2 | O | -0.315 | |||
| 3 | H | 0.055 | |||
| 4 | H | 0.039 | |||
| 5 | H | 0.173 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 20.479 |
|---|---|
| (<r2>)1/2 | 4.525 |