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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 | -114.724442 |
| Energy at 298.15K | -114.727055 |
| HF Energy | -114.414472 |
| Nuclear repulsion energy | 35.249963 |
| 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 | 3916 | 3916 | ||||
| 2 | A | 3381 | 3381 | ||||
| 3 | A | 3224 | 3224 | ||||
| 4 | A | 1552 | 1552 | ||||
| 5 | A | 1393 | 1393 | ||||
| 6 | A | 1234 | 1234 | ||||
| 7 | A | 1088 | 1088 | ||||
| 8 | A | 753 | 753 | ||||
| 9 | A | 458 | 458 |
| A | B | C |
|---|---|---|
| 6.40067 | 0.99281 | 0.87213 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.687 | 0.029 | -0.079 |
| O2 | 0.672 | -0.125 | 0.029 |
| H3 | -1.221 | -0.885 | 0.117 |
| H4 | -1.121 | 0.974 | 0.217 |
| H5 | 1.085 | 0.737 | -0.089 |
| C1 | O2 | H3 | H4 | H5 | |
|---|---|---|---|---|---|
| C1 | 1.3715 | 1.0768 | 1.0816 | 1.9078 | O2 | 1.3715 | 2.0418 | 2.1113 | 0.9632 | H3 | 1.0768 | 2.0418 | 1.8644 | 2.8269 | H4 | 1.0816 | 2.1113 | 1.8644 | 2.2395 | H5 | 1.9078 | 0.9632 | 2.8269 | 2.2395 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O2 | H5 | 108.334 | O2 | C1 | H3 | 112.463 | |
| O2 | C1 | H4 | 118.302 | H3 | C1 | H4 | 119.479 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.018 | |||
| 2 | O | -0.595 | |||
| 3 | H | 0.126 | |||
| 4 | H | 0.101 | |||
| 5 | H | 0.351 |
| 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> | 20.398 |
|---|---|
| (<r2>)1/2 | 4.516 |