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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 | -114.736288 |
| Energy at 298.15K | -114.738871 |
| HF Energy | -114.420652 |
| Nuclear repulsion energy | 35.195178 |
| 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 | 3900 | 3900 | ||||
| 2 | A | 3394 | 3394 | ||||
| 3 | A | 3235 | 3235 | ||||
| 4 | A | 1537 | 1537 | ||||
| 5 | A | 1371 | 1371 | ||||
| 6 | A | 1213 | 1213 | ||||
| 7 | A | 1073 | 1073 | ||||
| 8 | A | 704 | 704 | ||||
| 9 | A | 452 | 452 |
| A | B | C |
|---|---|---|
| 6.41664 | 0.98888 | 0.86799 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.689 | 0.029 | -0.075 |
| O2 | 0.672 | -0.125 | 0.028 |
| H3 | -1.224 | -0.886 | 0.107 |
| H4 | -1.118 | 0.981 | 0.205 |
| H5 | 1.100 | 0.731 | -0.089 |
| C1 | O2 | H3 | H4 | H5 | |
|---|---|---|---|---|---|
| C1 | 1.3740 | 1.0760 | 1.0806 | 1.9223 | O2 | 1.3740 | 2.0452 | 2.1114 | 0.9647 | H3 | 1.0760 | 2.0452 | 1.8730 | 2.8389 | H4 | 1.0806 | 2.1114 | 1.8730 | 2.2510 | H5 | 1.9223 | 0.9647 | 2.8389 | 2.2510 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O2 | H5 | 109.317 | O2 | C1 | H3 | 112.622 | |
| O2 | C1 | H4 | 118.189 | H3 | C1 | H4 | 120.573 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | -0.065 | |||
| 2 | O | -0.548 | |||
| 3 | H | 0.135 | |||
| 4 | H | 0.114 | |||
| 5 | H | 0.364 |
| 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> | 20.681 |
|---|---|
| (<r2>)1/2 | 4.548 |