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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 | -154.119022 |
| Energy at 298.15K | |
| HF Energy | -153.519090 |
| Nuclear repulsion energy | 74.108069 |
| 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' | 3119 | 3040 | ||||
| 2 | A' | 3041 | 2964 | ||||
| 3 | A' | 2943 | 2869 | ||||
| 4 | A' | 1502 | 1464 | ||||
| 5 | A' | 1422 | 1386 | ||||
| 6 | A' | 1404 | 1368 | ||||
| 7 | A' | 1360 | 1325 | ||||
| 8 | A' | 1108 | 1080 | ||||
| 9 | A' | 1081 | 1054 | ||||
| 10 | A' | 895 | 873 | ||||
| 11 | A' | 429 | 418 | ||||
| 12 | A" | 3129 | 3050 | ||||
| 13 | A" | 2965 | 2890 | ||||
| 14 | A" | 1495 | 1457 | ||||
| 15 | A" | 1262 | 1230 | ||||
| 16 | A" | 866 | 844 | ||||
| 17 | A" | 265 | 258 | ||||
| 18 | A" | 335i | 326i |
| A | B | C |
|---|---|---|
| 1.31192 | 0.31970 | 0.28390 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.048 | -0.585 | 0.000 |
| C2 | 0.000 | 0.518 | 0.000 |
| O3 | -1.305 | 0.077 | 0.000 |
| H4 | 2.056 | -0.162 | 0.000 |
| H5 | 0.935 | -1.214 | 0.884 |
| H6 | 0.935 | -1.214 | -0.884 |
| H7 | 0.113 | 1.187 | 0.869 |
| H8 | 0.113 | 1.187 | -0.869 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5222 | 2.4451 | 1.0925 | 1.0909 | 1.0909 | 2.1849 | 2.1849 | C2 | 1.5222 | 1.3777 | 2.1653 | 2.1584 | 2.1584 | 1.1029 | 1.1029 | O3 | 2.4451 | 1.3777 | 3.3693 | 2.7333 | 2.7333 | 1.9998 | 1.9998 | H4 | 1.0925 | 2.1653 | 3.3693 | 1.7728 | 1.7728 | 2.5202 | 2.5202 | H5 | 1.0909 | 2.1584 | 2.7333 | 1.7728 | 1.7688 | 2.5386 | 3.0854 | H6 | 1.0909 | 2.1584 | 2.7333 | 1.7728 | 1.7688 | 3.0854 | 2.5386 | H7 | 2.1849 | 1.1029 | 1.9998 | 2.5202 | 2.5386 | 3.0854 | 1.7387 | H8 | 2.1849 | 1.1029 | 1.9998 | 2.5202 | 3.0854 | 2.5386 | 1.7387 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.858 | C1 | C2 | H7 | 111.681 | |
| C1 | C2 | H8 | 111.681 | C2 | C1 | H4 | 110.734 | |
| C2 | C1 | H5 | 110.284 | C2 | C1 | H6 | 110.284 | |
| O3 | C2 | H7 | 106.930 | O3 | C2 | H8 | 106.930 | |
| H4 | C1 | H5 | 108.572 | H4 | C1 | H6 | 108.572 | |
| H5 | C1 | H6 | 108.328 | H7 | C2 | H8 | 104.048 |