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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 | -114.792156 |
| Energy at 298.15K | -114.794733 |
| HF Energy | -114.455692 |
| Nuclear repulsion energy | 35.323535 |
| 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 | 3882 | 3882 | ||||
| 2 | A | 3355 | 3355 | ||||
| 3 | A | 3200 | 3200 | ||||
| 4 | A | 1535 | 1535 | ||||
| 5 | A | 1385 | 1385 | ||||
| 6 | A | 1219 | 1219 | ||||
| 7 | A | 1084 | 1084 | ||||
| 8 | A | 677 | 677 | ||||
| 9 | A | 449 | 449 |
| A | B | C |
|---|---|---|
| 6.41913 | 0.99900 | 0.87486 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.684 | 0.028 | -0.071 |
| O2 | 0.671 | -0.125 | 0.027 |
| H3 | -1.226 | -0.886 | 0.102 |
| H4 | -1.115 | 0.982 | 0.196 |
| H5 | 1.082 | 0.737 | -0.087 |
| C1 | O2 | H3 | H4 | H5 | |
|---|---|---|---|---|---|
| C1 | 1.3670 | 1.0761 | 1.0807 | 1.9029 | O2 | 1.3670 | 2.0445 | 2.1081 | 0.9622 | H3 | 1.0761 | 2.0445 | 1.8737 | 2.8272 | H4 | 1.0807 | 2.1081 | 1.8737 | 2.2282 | H5 | 1.9029 | 0.9622 | 2.8272 | 2.2282 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O2 | H5 | 108.311 | O2 | C1 | H3 | 113.079 | |
| O2 | C1 | H4 | 118.449 | H3 | C1 | H4 | 120.623 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | -0.051 | |||
| 2 | O | -0.404 | |||
| 3 | H | 0.096 | |||
| 4 | H | 0.074 | |||
| 5 | H | 0.286 |
| 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> | 20.524 |
|---|---|
| (<r2>)1/2 | 4.530 |