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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 | -114.749118 |
| Energy at 298.15K | -114.751733 |
| HF Energy | -114.432685 |
| Nuclear repulsion energy | 35.338315 |
| 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 | 3878 | 3878 | ||||
| 2 | A | 3330 | 3330 | ||||
| 3 | A | 3172 | 3172 | ||||
| 4 | A | 1535 | 1535 | ||||
| 5 | A | 1408 | 1408 | ||||
| 6 | A | 1236 | 1236 | ||||
| 7 | A | 1101 | 1101 | ||||
| 8 | A | 705 | 705 | ||||
| 9 | A | 481 | 481 |
| A | B | C |
|---|---|---|
| 6.40964 | 0.99980 | 0.87662 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.684 | 0.029 | -0.076 |
| O2 | 0.669 | -0.124 | 0.028 |
| H3 | -1.220 | -0.889 | 0.112 |
| H4 | -1.120 | 0.981 | 0.207 |
| H5 | 1.091 | 0.730 | -0.085 |
| C1 | O2 | H3 | H4 | H5 | |
|---|---|---|---|---|---|
| C1 | 1.3651 | 1.0797 | 1.0851 | 1.9078 | O2 | 1.3651 | 2.0397 | 2.1102 | 0.9591 | H3 | 1.0797 | 2.0397 | 1.8751 | 2.8283 | H4 | 1.0851 | 2.1102 | 1.8751 | 2.2438 | H5 | 1.9078 | 0.9591 | 2.8283 | 2.2438 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O2 | H5 | 109.083 | O2 | C1 | H3 | 112.565 | |
| O2 | C1 | H4 | 118.461 | H3 | C1 | H4 | 120.042 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | -0.236 | |||
| 2 | O | -0.595 | |||
| 3 | H | 0.217 | |||
| 4 | H | 0.192 | |||
| 5 | H | 0.422 |
| 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> | 20.440 |
|---|---|
| (<r2>)1/2 | 4.521 |