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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 | -154.098811 |
| Energy at 298.15K | -154.103771 |
| HF Energy | -153.501864 |
| Nuclear repulsion energy | 77.634695 |
| 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 | 3303 | 3161 | 8.20 | |||
| 2 | A | 3172 | 3036 | 17.10 | |||
| 3 | A | 3154 | 3019 | 20.26 | |||
| 4 | A | 3112 | 2978 | 35.37 | |||
| 5 | A | 3044 | 2913 | 44.41 | |||
| 6 | A | 1533 | 1467 | 18.46 | |||
| 7 | A | 1525 | 1460 | 5.07 | |||
| 8 | A | 1520 | 1455 | 4.68 | |||
| 9 | A | 1484 | 1420 | 4.14 | |||
| 10 | A | 1317 | 1260 | 185.59 | |||
| 11 | A | 1280 | 1225 | 27.51 | |||
| 12 | A | 1195 | 1144 | 2.62 | |||
| 13 | A | 1154 | 1105 | 7.23 | |||
| 14 | A | 1000 | 957 | 30.42 | |||
| 15 | A | 600 | 574 | 43.86 | |||
| 16 | A | 441 | 422 | 3.72 | |||
| 17 | A | 295 | 282 | 5.83 | |||
| 18 | A | 166 | 159 | 1.96 |
| A | B | C |
|---|---|---|
| 1.56773 | 0.36180 | 0.31273 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.091 | -0.549 | -0.040 |
| C2 | -1.128 | 0.171 | 0.014 |
| C3 | 1.191 | 0.229 | 0.067 |
| H4 | -1.929 | -0.548 | -0.135 |
| H5 | -1.246 | 0.655 | 0.985 |
| H6 | -1.164 | 0.926 | -0.775 |
| H7 | 2.120 | -0.311 | -0.015 |
| H8 | 1.115 | 1.268 | -0.227 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4163 | 1.3515 | 2.0224 | 2.0703 | 2.0711 | 2.0433 | 2.0940 | C2 | 1.4163 | 2.3207 | 1.0864 | 1.0917 | 1.0929 | 3.2839 | 2.5090 | C3 | 1.3515 | 2.3207 | 3.2220 | 2.6390 | 2.5965 | 1.0774 | 1.0828 | H4 | 2.0224 | 1.0864 | 3.2220 | 1.7804 | 1.7795 | 4.0581 | 3.5461 | H5 | 2.0703 | 1.0917 | 2.6390 | 1.7804 | 1.7829 | 3.6418 | 2.7236 | H6 | 2.0711 | 1.0929 | 2.5965 | 1.7795 | 1.7829 | 3.5907 | 2.3691 | H7 | 2.0433 | 3.2839 | 1.0774 | 4.0581 | 3.6418 | 3.5907 | 1.8838 | H8 | 2.0940 | 2.5090 | 1.0828 | 3.5461 | 2.7236 | 2.3691 | 1.8838 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 107.080 | O1 | C2 | H5 | 110.605 | |
| O1 | C2 | H6 | 110.591 | O1 | C3 | H7 | 114.074 | |
| O1 | C3 | H8 | 118.269 | C2 | O1 | C3 | 113.935 | |
| H4 | C2 | H5 | 109.655 | H4 | C2 | H6 | 109.480 | |
| H5 | C2 | H6 | 109.394 | H7 | C3 | H8 | 121.400 |