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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -153.920073 |
| Energy at 298.15K | |
| HF Energy | -153.470926 |
| Nuclear repulsion energy | 74.785032 |
| 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' | 3833 | 3833 | ||||
| 2 | A' | 3211 | 3211 | ||||
| 3 | A' | 3047 | 3047 | ||||
| 4 | A' | 1566 | 1566 | ||||
| 5 | A' | 1524 | 1524 | ||||
| 6 | A' | 1472 | 1472 | ||||
| 7 | A' | 1267 | 1267 | ||||
| 8 | A' | 1091 | 1091 | ||||
| 9 | A' | 1025 | 1025 | ||||
| 10 | A' | 631 | 631 | ||||
| 11 | A' | 381 | 381 | ||||
| 12 | A" | 3327 | 3327 | ||||
| 13 | A" | 3094 | 3094 | ||||
| 14 | A" | 1328 | 1328 | ||||
| 15 | A" | 1199 | 1199 | ||||
| 16 | A" | 827 | 827 | ||||
| 17 | A" | 284 | 284 | ||||
| 18 | A" | 85i | 85i |
| A | B | C |
|---|---|---|
| 1.25243 | 0.32991 | 0.29110 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -1.108 | -0.368 | 0.000 |
| C2 | 0.000 | 0.541 | 0.000 |
| C3 | 1.259 | -0.253 | 0.000 |
| H4 | -1.913 | 0.158 | 0.000 |
| H5 | -0.033 | 1.185 | 0.888 |
| H6 | -0.033 | 1.185 | -0.888 |
| H7 | 1.646 | -0.655 | -0.927 |
| H8 | 1.646 | -0.655 | 0.927 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4334 | 2.3699 | 0.9614 | 2.0875 | 2.0875 | 2.9199 | 2.9199 | C2 | 1.4334 | 1.4886 | 1.9506 | 1.0978 | 1.0978 | 2.2355 | 2.2355 | C3 | 2.3699 | 1.4886 | 3.1982 | 2.1278 | 2.1278 | 1.0816 | 1.0816 | H4 | 0.9614 | 1.9506 | 3.1982 | 2.3187 | 2.3187 | 3.7660 | 3.7660 | H5 | 2.0875 | 1.0978 | 2.1278 | 2.3187 | 1.7769 | 3.0819 | 2.4908 | H6 | 2.0875 | 1.0978 | 2.1278 | 2.3187 | 1.7769 | 2.4908 | 3.0819 | H7 | 2.9199 | 2.2355 | 1.0816 | 3.7660 | 3.0819 | 2.4908 | 1.8539 | H8 | 2.9199 | 2.2355 | 1.0816 | 3.7660 | 2.4908 | 3.0819 | 1.8539 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 108.385 | O1 | C2 | H5 | 110.417 | |
| O1 | C2 | H6 | 110.417 | C2 | O1 | H4 | 107.433 | |
| C2 | C3 | H7 | 120.030 | C2 | C3 | H8 | 120.030 | |
| C3 | C2 | H5 | 109.784 | C3 | C2 | H6 | 109.784 | |
| H5 | C2 | H6 | 108.052 | H7 | C3 | H8 | 117.961 |