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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 | -152.887413 |
| Energy at 298.15K | -152.892421 |
| HF Energy | -152.598864 |
| Nuclear repulsion energy | 73.779311 |
| 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 | 3550 | 3365 | 10.46 | |||
| 2 | A | 3177 | 3012 | 31.08 | |||
| 3 | A | 3151 | 2987 | 30.72 | |||
| 4 | A | 3133 | 2971 | 15.92 | |||
| 5 | A | 3056 | 2898 | 19.59 | |||
| 6 | A | 1601 | 1518 | 2.90 | |||
| 7 | A | 1578 | 1496 | 6.58 | |||
| 8 | A | 1497 | 1419 | 16.07 | |||
| 9 | A | 1481 | 1404 | 3.65 | |||
| 10 | A | 1310 | 1242 | 80.05 | |||
| 11 | A | 1189 | 1127 | 33.72 | |||
| 12 | A | 1120 | 1062 | 2.55 | |||
| 13 | A | 1063 | 1008 | 74.14 | |||
| 14 | A | 925 | 877 | 5.87 | |||
| 15 | A | 687 | 652 | 14.25 | |||
| 16 | A | 401 | 380 | 21.28 | |||
| 17 | A | 365 | 346 | 161.44 | |||
| 18 | A | 178 | 169 | 2.82 |
| A | B | C |
|---|---|---|
| 1.46408 | 0.30774 | 0.26894 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.079 | 0.533 | -0.110 |
| C2 | 1.240 | -0.178 | 0.012 |
| O3 | -1.186 | -0.345 | 0.028 |
| H4 | -0.182 | 1.540 | 0.295 |
| H5 | 1.236 | -1.060 | -0.636 |
| H6 | 2.053 | 0.486 | -0.295 |
| H7 | 1.434 | -0.515 | 1.040 |
| H8 | -2.023 | 0.178 | -0.042 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5041 | 1.4193 | 1.0898 | 2.1321 | 2.1412 | 2.1706 | 1.9774 | C2 | 1.5041 | 2.4319 | 2.2487 | 1.0941 | 1.0939 | 1.0995 | 3.2835 | O3 | 1.4193 | 2.4319 | 2.1517 | 2.6113 | 3.3597 | 2.8136 | 0.9899 | H4 | 1.0898 | 2.2487 | 2.1517 | 3.1046 | 2.5410 | 2.7190 | 2.3145 | H5 | 2.1321 | 1.0941 | 2.6113 | 3.1046 | 1.7821 | 1.7735 | 3.5371 | H6 | 2.1412 | 1.0939 | 3.3597 | 2.5410 | 1.7821 | 1.7800 | 4.0962 | H7 | 2.1706 | 1.0995 | 2.8136 | 2.7190 | 1.7735 | 1.7800 | 3.6886 | H8 | 1.9774 | 3.2835 | 0.9899 | 2.3145 | 3.5371 | 4.0962 | 3.6886 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 109.279 | C1 | C2 | H6 | 110.010 | |
| C1 | C2 | H7 | 112.029 | C1 | O3 | H8 | 109.024 | |
| C2 | C1 | O3 | 112.556 | C2 | C1 | H4 | 119.345 | |
| O3 | C1 | H4 | 117.485 | H5 | C2 | H6 | 109.073 | |
| H5 | C2 | H7 | 107.893 | H6 | C2 | H7 | 108.492 |