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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 | -153.957402 |
| Energy at 298.15K | -153.962443 |
| HF Energy | -153.475944 |
| Nuclear repulsion energy | 77.520356 |
| 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 | 3314 | 3314 | ||||
| 2 | A | 3204 | 3204 | ||||
| 3 | A | 3152 | 3152 | ||||
| 4 | A | 3135 | 3135 | ||||
| 5 | A | 3056 | 3056 | ||||
| 6 | A | 1531 | 1531 | ||||
| 7 | A | 1529 | 1529 | ||||
| 8 | A | 1510 | 1510 | ||||
| 9 | A | 1487 | 1487 | ||||
| 10 | A | 1311 | 1311 | ||||
| 11 | A | 1277 | 1277 | ||||
| 12 | A | 1197 | 1197 | ||||
| 13 | A | 1160 | 1160 | ||||
| 14 | A | 999 | 999 | ||||
| 15 | A | 686 | 686 | ||||
| 16 | A | 442 | 442 | ||||
| 17 | A | 311 | 311 | ||||
| 18 | A | 179 | 179 |
| A | B | C |
|---|---|---|
| 1.54017 | 0.36315 | 0.31318 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.092 | -0.554 | -0.045 |
| C2 | -1.125 | 0.172 | 0.016 |
| C3 | 1.187 | 0.234 | 0.077 |
| H4 | -1.929 | -0.549 | -0.123 |
| H5 | -1.237 | 0.666 | 0.987 |
| H6 | -1.168 | 0.925 | -0.781 |
| H7 | 2.116 | -0.311 | -0.022 |
| H8 | 1.111 | 1.264 | -0.264 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4188 | 1.3553 | 2.0229 | 2.0782 | 2.0779 | 2.0385 | 2.0959 | C2 | 1.4188 | 2.3143 | 1.0891 | 1.0949 | 1.0968 | 3.2770 | 2.5044 | C3 | 1.3553 | 2.3143 | 3.2200 | 2.6249 | 2.6006 | 1.0811 | 1.0875 | H4 | 2.0229 | 1.0891 | 3.2200 | 1.7854 | 1.7844 | 4.0534 | 3.5429 | H5 | 2.0782 | 1.0949 | 2.6249 | 1.7854 | 1.7877 | 3.6348 | 2.7267 | H6 | 2.0779 | 1.0968 | 2.6006 | 1.7844 | 1.7877 | 3.5899 | 2.3619 | H7 | 2.0385 | 3.2770 | 1.0811 | 4.0534 | 3.6348 | 3.5899 | 1.8835 | H8 | 2.0959 | 2.5044 | 1.0875 | 3.5429 | 2.7267 | 2.3619 | 1.8835 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.790 | O1 | C2 | H5 | 110.872 | |
| O1 | C2 | H6 | 110.732 | O1 | C3 | H7 | 113.102 | |
| O1 | C3 | H8 | 117.771 | C2 | O1 | C3 | 113.058 | |
| H4 | C2 | H5 | 109.663 | H4 | C2 | H6 | 109.440 | |
| H5 | C2 | H6 | 109.304 | H7 | C3 | H8 | 120.580 |