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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 | -153.960110 |
| Energy at 298.15K | |
| HF Energy | -153.497656 |
| Nuclear repulsion energy | 74.081878 |
| 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' | 3175 | 3175 | ||||
| 2 | A' | 3084 | 3084 | ||||
| 3 | A' | 3023 | 3023 | ||||
| 4 | A' | 1518 | 1518 | ||||
| 5 | A' | 1443 | 1443 | ||||
| 6 | A' | 1425 | 1425 | ||||
| 7 | A' | 1399 | 1399 | ||||
| 8 | A' | 1125 | 1125 | ||||
| 9 | A' | 1101 | 1101 | ||||
| 10 | A' | 914 | 914 | ||||
| 11 | A' | 434 | 434 | ||||
| 12 | A" | 3186 | 3186 | ||||
| 13 | A" | 3066 | 3066 | ||||
| 14 | A" | 1508 | 1508 | ||||
| 15 | A" | 1281 | 1281 | ||||
| 16 | A" | 873 | 873 | ||||
| 17 | A" | 261 | 261 | ||||
| 18 | A" | 404i | 404i |
| A | B | C |
|---|---|---|
| 1.30230 | 0.32060 | 0.28437 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.049 | -0.581 | 0.000 |
| C2 | 0.000 | 0.523 | 0.000 |
| O3 | -1.304 | 0.069 | 0.000 |
| H4 | 2.059 | -0.161 | 0.000 |
| H5 | 0.933 | -1.209 | 0.886 |
| H6 | 0.933 | -1.209 | -0.886 |
| H7 | 0.105 | 1.185 | 0.875 |
| H8 | 0.105 | 1.185 | -0.875 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5230 | 2.4408 | 1.0942 | 1.0924 | 1.0924 | 2.1849 | 2.1849 | C2 | 1.5230 | 1.3805 | 2.1700 | 2.1581 | 2.1581 | 1.1017 | 1.1017 | O3 | 2.4408 | 1.3805 | 3.3709 | 2.7241 | 2.7241 | 1.9986 | 1.9986 | H4 | 1.0942 | 2.1700 | 3.3709 | 1.7758 | 1.7758 | 2.5290 | 2.5290 | H5 | 1.0924 | 2.1581 | 2.7241 | 1.7758 | 1.7713 | 2.5337 | 3.0851 | H6 | 1.0924 | 2.1581 | 2.7241 | 1.7758 | 1.7713 | 3.0851 | 2.5337 | H7 | 2.1849 | 1.1017 | 1.9986 | 2.5290 | 2.5337 | 3.0851 | 1.7491 | H8 | 2.1849 | 1.1017 | 1.9986 | 2.5290 | 3.0851 | 2.5337 | 1.7491 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.323 | C1 | C2 | H7 | 111.705 | |
| C1 | C2 | H8 | 111.705 | C2 | C1 | H4 | 110.967 | |
| C2 | C1 | H5 | 110.121 | C2 | C1 | H6 | 110.121 | |
| O3 | C2 | H7 | 106.713 | O3 | C2 | H8 | 106.713 | |
| H4 | C1 | H5 | 108.614 | H4 | C1 | H6 | 108.614 | |
| H5 | C1 | H6 | 108.340 | H7 | C2 | H8 | 105.091 |