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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 | -153.965921 |
| Energy at 298.15K | -153.970893 |
| HF Energy | -153.459560 |
| Nuclear repulsion energy | 76.875106 |
| 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 | 3290 | 3173 | 11.39 | |||
| 2 | A | 3170 | 3057 | 19.65 | |||
| 3 | A | 3136 | 3024 | 23.38 | |||
| 4 | A | 3108 | 2998 | 39.75 | |||
| 5 | A | 3034 | 2926 | 47.75 | |||
| 6 | A | 1503 | 1450 | 15.01 | |||
| 7 | A | 1496 | 1443 | 4.78 | |||
| 8 | A | 1487 | 1434 | 5.83 | |||
| 9 | A | 1456 | 1404 | 3.41 | |||
| 10 | A | 1283 | 1238 | 159.99 | |||
| 11 | A | 1259 | 1215 | 48.82 | |||
| 12 | A | 1175 | 1133 | 2.73 | |||
| 13 | A | 1134 | 1094 | 8.06 | |||
| 14 | A | 978 | 943 | 29.00 | |||
| 15 | A | 640 | 617 | 37.47 | |||
| 16 | A | 440 | 424 | 3.54 | |||
| 17 | A | 290 | 280 | 7.14 | |||
| 18 | A | 174 | 168 | 1.71 |
| A | B | C |
|---|---|---|
| 1.52716 | 0.35589 | 0.30742 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.091 | -0.555 | -0.044 |
| C2 | -1.137 | 0.173 | 0.016 |
| C3 | 1.200 | 0.233 | 0.073 |
| H4 | -1.947 | -0.557 | -0.123 |
| H5 | -1.246 | 0.671 | 0.996 |
| H6 | -1.179 | 0.930 | -0.789 |
| H7 | 2.139 | -0.317 | -0.015 |
| H8 | 1.125 | 1.278 | -0.250 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4295 | 1.3654 | 2.0393 | 2.0912 | 2.0919 | 2.0614 | 2.1151 | C2 | 1.4295 | 2.3387 | 1.0988 | 1.1043 | 1.1055 | 3.3123 | 2.5319 | C3 | 1.3654 | 2.3387 | 3.2501 | 2.6512 | 2.6252 | 1.0911 | 1.0967 | H4 | 2.0393 | 1.0988 | 3.2501 | 1.8020 | 1.8008 | 4.0936 | 3.5806 | H5 | 2.0912 | 1.1043 | 2.6512 | 1.8020 | 1.8050 | 3.6682 | 2.7470 | H6 | 2.0919 | 1.1055 | 2.6252 | 1.8008 | 1.8050 | 3.6281 | 2.3927 | H7 | 2.0614 | 3.3123 | 1.0911 | 4.0936 | 3.6682 | 3.6281 | 1.9041 | H8 | 2.1151 | 2.5319 | 1.0967 | 3.5806 | 2.7470 | 2.3927 | 1.9041 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.800 | O1 | C2 | H5 | 110.590 | |
| O1 | C2 | H6 | 110.567 | O1 | C3 | H7 | 113.635 | |
| O1 | C3 | H8 | 118.018 | C2 | O1 | C3 | 113.583 | |
| H4 | C2 | H5 | 109.757 | H4 | C2 | H6 | 109.552 | |
| H5 | C2 | H6 | 109.534 | H7 | C3 | H8 | 120.996 |