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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 | -153.897811 |
| Energy at 298.15K | -153.902842 |
| HF Energy | -153.435245 |
| Nuclear repulsion energy | 76.926876 |
| 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 | 3266 | 3133 | ||||
| 2 | A | 3166 | 3037 | ||||
| 3 | A | 3116 | 2989 | ||||
| 4 | A | 3098 | 2972 | ||||
| 5 | A | 3029 | 2905 | ||||
| 6 | A | 1544 | 1481 | ||||
| 7 | A | 1531 | 1469 | ||||
| 8 | A | 1525 | 1463 | ||||
| 9 | A | 1486 | 1425 | ||||
| 10 | A | 1294 | 1241 | ||||
| 11 | A | 1271 | 1219 | ||||
| 12 | A | 1188 | 1140 | ||||
| 13 | A | 1149 | 1103 | ||||
| 14 | A | 980 | 940 | ||||
| 15 | A | 749 | 719 | ||||
| 16 | A | 440 | 422 | ||||
| 17 | A | 304 | 292 | ||||
| 18 | A | 181 | 173 |
| A | B | C |
|---|---|---|
| 1.52535 | 0.35618 | 0.30793 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.090 | -0.555 | -0.050 |
| C2 | -1.136 | 0.174 | 0.018 |
| C3 | 1.200 | 0.236 | 0.085 |
| H4 | -1.940 | -0.551 | -0.141 |
| H5 | -1.253 | 0.651 | 1.002 |
| H6 | -1.175 | 0.946 | -0.767 |
| H7 | 2.125 | -0.325 | -0.017 |
| H8 | 1.140 | 1.259 | -0.294 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4281 | 1.3701 | 2.0313 | 2.0886 | 2.0894 | 2.0488 | 2.1110 | C2 | 1.4281 | 2.3382 | 1.0939 | 1.0993 | 1.1012 | 3.2997 | 2.5410 | C3 | 1.3701 | 2.3382 | 3.2447 | 2.6514 | 2.6210 | 1.0866 | 1.0929 | H4 | 2.0313 | 1.0939 | 3.2447 | 1.7948 | 1.7937 | 4.0730 | 3.5759 | H5 | 2.0886 | 1.0993 | 2.6514 | 1.7948 | 1.7948 | 3.6608 | 2.7883 | H6 | 2.0894 | 1.1012 | 2.6210 | 1.7937 | 1.7948 | 3.6148 | 2.3836 | H7 | 2.0488 | 3.2997 | 1.0866 | 4.0730 | 3.6608 | 3.6148 | 1.8861 | H8 | 2.1110 | 2.5410 | 1.0929 | 3.5759 | 2.7883 | 2.3836 | 1.8861 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.546 | O1 | C2 | H5 | 110.787 | |
| O1 | C2 | H6 | 110.730 | O1 | C3 | H7 | 112.504 | |
| O1 | C3 | H8 | 117.534 | C2 | O1 | C3 | 113.337 | |
| H4 | C2 | H5 | 109.837 | H4 | C2 | H6 | 109.597 | |
| H5 | C2 | H6 | 109.305 | H7 | C3 | H8 | 119.847 |