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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 | -153.993605 |
| Energy at 298.15K | -153.998662 |
| HF Energy | -153.479791 |
| Nuclear repulsion energy | 77.359381 |
| 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 | 3270 | 3119 | 19.51 | |||
| 2 | A | 3166 | 3021 | 24.50 | |||
| 3 | A | 3121 | 2978 | 25.14 | |||
| 4 | A | 3098 | 2956 | 52.32 | |||
| 5 | A | 3033 | 2894 | 47.95 | |||
| 6 | A | 1530 | 1459 | 10.33 | |||
| 7 | A | 1524 | 1454 | 3.51 | |||
| 8 | A | 1510 | 1440 | 5.98 | |||
| 9 | A | 1485 | 1417 | 7.25 | |||
| 10 | A | 1306 | 1246 | 133.22 | |||
| 11 | A | 1279 | 1221 | 36.91 | |||
| 12 | A | 1196 | 1141 | 3.29 | |||
| 13 | A | 1155 | 1102 | 5.80 | |||
| 14 | A | 998 | 952 | 28.32 | |||
| 15 | A | 722 | 689 | 32.37 | |||
| 16 | A | 444 | 424 | 3.05 | |||
| 17 | A | 306 | 292 | 8.91 | |||
| 18 | A | 183 | 174 | 1.56 |
| A | B | C |
|---|---|---|
| 1.53747 | 0.36124 | 0.31186 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.090 | -0.554 | -0.046 |
| C2 | -1.127 | 0.173 | 0.016 |
| C3 | 1.192 | 0.234 | 0.081 |
| H4 | -1.934 | -0.550 | -0.116 |
| H5 | -1.234 | 0.672 | 0.987 |
| H6 | -1.173 | 0.923 | -0.786 |
| H7 | 2.119 | -0.316 | -0.031 |
| H8 | 1.119 | 1.263 | -0.273 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4186 | 1.3607 | 2.0253 | 2.0790 | 2.0796 | 2.0434 | 2.1000 | C2 | 1.4186 | 2.3207 | 1.0915 | 1.0973 | 1.0990 | 3.2833 | 2.5130 | C3 | 1.3607 | 2.3207 | 3.2290 | 2.6263 | 2.6115 | 1.0841 | 1.0902 | H4 | 2.0253 | 1.0915 | 3.2290 | 1.7892 | 1.7883 | 4.0612 | 3.5540 | H5 | 2.0790 | 1.0973 | 2.6263 | 1.7892 | 1.7911 | 3.6411 | 2.7332 | H6 | 2.0796 | 1.0990 | 2.6115 | 1.7883 | 1.7911 | 3.5981 | 2.3731 | H7 | 2.0434 | 3.2833 | 1.0841 | 4.0612 | 3.6411 | 3.5981 | 1.8847 | H8 | 2.1000 | 2.5130 | 1.0902 | 3.5540 | 2.7332 | 2.3731 | 1.8847 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.857 | O1 | C2 | H5 | 110.804 | |
| O1 | C2 | H6 | 110.748 | O1 | C3 | H7 | 112.916 | |
| O1 | C3 | H8 | 117.501 | C2 | O1 | C3 | 113.216 | |
| H4 | C2 | H5 | 109.658 | H4 | C2 | H6 | 109.456 | |
| H5 | C2 | H6 | 109.280 | H7 | C3 | H8 | 120.184 |