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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 | -153.897675 |
| Energy at 298.15K | -153.902762 |
| HF Energy | -153.472068 |
| Nuclear repulsion energy | 77.797724 |
| 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 | 3339 | 3102 | 20.77 | |||
| 2 | A | 3238 | 3008 | 25.79 | |||
| 3 | A | 3188 | 2962 | 27.74 | |||
| 4 | A | 3172 | 2947 | 54.50 | |||
| 5 | A | 3103 | 2883 | 48.58 | |||
| 6 | A | 1575 | 1463 | 12.35 | |||
| 7 | A | 1571 | 1459 | 7.57 | |||
| 8 | A | 1561 | 1450 | 7.27 | |||
| 9 | A | 1527 | 1418 | 5.93 | |||
| 10 | A | 1352 | 1256 | 180.87 | |||
| 11 | A | 1319 | 1226 | 29.49 | |||
| 12 | A | 1232 | 1145 | 2.53 | |||
| 13 | A | 1190 | 1105 | 9.27 | |||
| 14 | A | 1034 | 961 | 31.83 | |||
| 15 | A | 751 | 698 | 34.30 | |||
| 16 | A | 452 | 420 | 3.82 | |||
| 17 | A | 300 | 279 | 11.57 | |||
| 18 | A | 185 | 172 | 2.01 |
| A | B | C |
|---|---|---|
| 1.58181 | 0.36235 | 0.31440 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.088 | -0.542 | -0.051 |
| C2 | -1.125 | 0.169 | 0.018 |
| C3 | 1.190 | 0.229 | 0.081 |
| H4 | -1.923 | -0.551 | -0.130 |
| H5 | -1.242 | 0.647 | 0.992 |
| H6 | -1.176 | 0.929 | -0.764 |
| H7 | 2.109 | -0.328 | -0.008 |
| H8 | 1.138 | 1.248 | -0.284 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4080 | 1.3506 | 2.0131 | 2.0660 | 2.0669 | 2.0323 | 2.0883 | C2 | 1.4080 | 2.3165 | 1.0852 | 1.0907 | 1.0925 | 3.2722 | 2.5257 | C3 | 1.3506 | 2.3165 | 3.2161 | 2.6296 | 2.6083 | 1.0786 | 1.0845 | H4 | 2.0131 | 1.0852 | 3.2161 | 1.7772 | 1.7758 | 4.0401 | 3.5546 | H5 | 2.0660 | 1.0907 | 2.6296 | 1.7772 | 1.7799 | 3.6299 | 2.7664 | H6 | 2.0669 | 1.0925 | 2.6083 | 1.7758 | 1.7799 | 3.5980 | 2.3849 | H7 | 2.0323 | 3.2722 | 1.0786 | 4.0401 | 3.6299 | 3.5980 | 1.8723 | H8 | 2.0883 | 2.5257 | 1.0845 | 3.5546 | 2.7664 | 2.3849 | 1.8723 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.983 | O1 | C2 | H5 | 110.916 | |
| O1 | C2 | H6 | 110.881 | O1 | C3 | H7 | 113.093 | |
| O1 | C3 | H8 | 117.687 | C2 | O1 | C3 | 114.211 | |
| H4 | C2 | H5 | 109.521 | H4 | C2 | H6 | 109.266 | |
| H5 | C2 | H6 | 109.232 | H7 | C3 | H8 | 119.896 |