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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -153.951252 |
| Energy at 298.15K | -153.956288 |
| HF Energy | -153.471097 |
| Nuclear repulsion energy | 74.971536 |
| 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 | 3965 | 3689 | 56.81 | |||
| 2 | A | 3235 | 3010 | 52.52 | |||
| 3 | A | 3219 | 2995 | 4.04 | |||
| 4 | A | 3178 | 2958 | 17.56 | |||
| 5 | A | 3093 | 2878 | 28.07 | |||
| 6 | A | 1545 | 1438 | 1.87 | |||
| 7 | A | 1520 | 1414 | 9.56 | |||
| 8 | A | 1504 | 1399 | 23.78 | |||
| 9 | A | 1441 | 1341 | 1.68 | |||
| 10 | A | 1317 | 1225 | 131.17 | |||
| 11 | A | 1238 | 1152 | 41.99 | |||
| 12 | A | 1093 | 1017 | 27.08 | |||
| 13 | A | 1071 | 996 | 12.18 | |||
| 14 | A | 959 | 893 | 11.00 | |||
| 15 | A | 670 | 624 | 14.85 | |||
| 16 | A | 423 | 393 | 11.05 | |||
| 17 | A | 353 | 328 | 147.25 | |||
| 18 | A | 191 | 178 | 6.62 |
| A | B | C |
|---|---|---|
| 1.52387 | 0.31620 | 0.27722 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.090 | 0.515 | -0.112 |
| C2 | 1.227 | -0.168 | 0.013 |
| O3 | -1.164 | -0.340 | 0.025 |
| H4 | -0.226 | 1.515 | 0.283 |
| H5 | 1.282 | -1.007 | -0.679 |
| H6 | 2.033 | 0.526 | -0.216 |
| H7 | 1.386 | -0.558 | 1.023 |
| H8 | -1.982 | 0.161 | -0.019 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4885 | 1.3797 | 1.0844 | 2.1265 | 2.1260 | 2.1486 | 1.9265 | C2 | 1.4885 | 2.3972 | 2.2400 | 1.0893 | 1.0884 | 1.0948 | 3.2254 | O3 | 1.3797 | 2.3972 | 2.0952 | 2.6318 | 3.3216 | 2.7468 | 0.9601 | H4 | 1.0844 | 2.2400 | 2.0952 | 3.0930 | 2.5166 | 2.7283 | 2.2374 | H5 | 2.1265 | 1.0893 | 2.6318 | 3.0930 | 1.7694 | 1.7638 | 3.5292 | H6 | 2.1260 | 1.0884 | 3.3216 | 2.5166 | 1.7694 | 1.7693 | 4.0363 | H7 | 2.1486 | 1.0948 | 2.7468 | 2.7283 | 1.7638 | 1.7693 | 3.5974 | H8 | 1.9265 | 3.2254 | 0.9601 | 2.2374 | 3.5292 | 4.0363 | 3.5974 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.207 | C1 | C2 | H6 | 110.219 | |
| C1 | C2 | H7 | 111.646 | C1 | O3 | H8 | 109.542 | |
| C2 | C1 | O3 | 113.345 | C2 | C1 | H4 | 120.252 | |
| O3 | C1 | H4 | 115.972 | H5 | C2 | H6 | 108.682 | |
| H5 | C2 | H7 | 107.719 | H6 | C2 | H7 | 108.274 |