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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -153.897805 |
| Energy at 298.15K | |
| HF Energy | -153.448735 |
| Nuclear repulsion energy | 74.788877 |
| 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' | 3878 | 3878 | ||||
| 2 | A' | 3269 | 3269 | ||||
| 3 | A' | 3087 | 3087 | ||||
| 4 | A' | 1586 | 1586 | ||||
| 5 | A' | 1545 | 1545 | ||||
| 6 | A' | 1475 | 1475 | ||||
| 7 | A' | 1259 | 1259 | ||||
| 8 | A' | 1094 | 1094 | ||||
| 9 | A' | 1029 | 1029 | ||||
| 10 | A' | 622 | 622 | ||||
| 11 | A' | 382 | 382 | ||||
| 12 | A" | 3389 | 3389 | ||||
| 13 | A" | 3136 | 3136 | ||||
| 14 | A" | 1326 | 1326 | ||||
| 15 | A" | 1207 | 1207 | ||||
| 16 | A" | 832 | 832 | ||||
| 17 | A" | 282 | 282 | ||||
| 18 | A" | 43i | 43i |
| A | B | C |
|---|---|---|
| 1.25063 | 0.33033 | 0.29101 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -1.107 | -0.375 | 0.000 |
| C2 | 0.000 | 0.542 | 0.000 |
| C3 | 1.260 | -0.247 | 0.000 |
| H4 | -1.912 | 0.158 | 0.000 |
| H5 | -0.036 | 1.187 | 0.884 |
| H6 | -0.036 | 1.187 | -0.884 |
| H7 | 1.642 | -0.650 | -0.923 |
| H8 | 1.642 | -0.650 | 0.923 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4376 | 2.3704 | 0.9651 | 2.0903 | 2.0903 | 2.9135 | 2.9135 | C2 | 1.4376 | 1.4862 | 1.9503 | 1.0949 | 1.0949 | 2.2295 | 2.2295 | C3 | 2.3704 | 1.4862 | 3.1974 | 2.1251 | 2.1251 | 1.0778 | 1.0778 | H4 | 0.9651 | 1.9503 | 3.1974 | 2.3154 | 2.3154 | 3.7601 | 3.7601 | H5 | 2.0903 | 1.0949 | 2.1251 | 2.3154 | 1.7672 | 3.0754 | 2.4888 | H6 | 2.0903 | 1.0949 | 2.1251 | 2.3154 | 1.7672 | 2.4888 | 3.0754 | H7 | 2.9135 | 2.2295 | 1.0778 | 3.7601 | 3.0754 | 2.4888 | 1.8469 | H8 | 2.9135 | 2.2295 | 1.0778 | 3.7601 | 2.4888 | 3.0754 | 1.8469 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 108.321 | O1 | C2 | H5 | 110.535 | |
| O1 | C2 | H6 | 110.535 | C2 | O1 | H4 | 106.876 | |
| C2 | C3 | H7 | 119.960 | C2 | C3 | H8 | 119.960 | |
| C3 | C2 | H5 | 109.916 | C3 | C2 | H6 | 109.916 | |
| H5 | C2 | H6 | 107.620 | H7 | C3 | H8 | 117.910 |