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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 | -154.134443 |
| Energy at 298.15K | -154.139436 |
| HF Energy | -153.518270 |
| Nuclear repulsion energy | 74.950735 |
| 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 | 3860 | 3762 | ||||
| 2 | A | 3145 | 3066 | ||||
| 3 | A | 3122 | 3044 | ||||
| 4 | A | 3073 | 2996 | ||||
| 5 | A | 2988 | 2913 | ||||
| 6 | A | 1499 | 1462 | ||||
| 7 | A | 1476 | 1439 | ||||
| 8 | A | 1463 | 1426 | ||||
| 9 | A | 1394 | 1359 | ||||
| 10 | A | 1290 | 1258 | ||||
| 11 | A | 1216 | 1186 | ||||
| 12 | A | 1068 | 1041 | ||||
| 13 | A | 1032 | 1006 | ||||
| 14 | A | 934 | 910 | ||||
| 15 | A | 615 | 600 | ||||
| 16 | A | 407 | 397 | ||||
| 17 | A | 367 | 358 | ||||
| 18 | A | 187 | 183 |
| A | B | C |
|---|---|---|
| 1.52583 | 0.31584 | 0.27683 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.092 | 0.511 | -0.107 |
| C2 | 1.227 | -0.165 | 0.013 |
| O3 | -1.166 | -0.343 | 0.021 |
| H4 | -0.231 | 1.522 | 0.264 |
| H5 | 1.290 | -1.005 | -0.682 |
| H6 | 2.032 | 0.535 | -0.214 |
| H7 | 1.395 | -0.562 | 1.024 |
| H8 | -1.970 | 0.182 | 0.008 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4874 | 1.3779 | 1.0860 | 2.1309 | 2.1274 | 2.1543 | 1.9100 | C2 | 1.4874 | 2.3998 | 2.2441 | 1.0925 | 1.0906 | 1.0985 | 3.2162 | O3 | 1.3779 | 2.3998 | 2.1007 | 2.6390 | 3.3248 | 2.7587 | 0.9606 | H4 | 1.0860 | 2.2441 | 2.1007 | 3.0979 | 2.5152 | 2.7503 | 2.2107 | H5 | 2.1309 | 1.0925 | 2.6390 | 3.0979 | 1.7725 | 1.7656 | 3.5376 | H6 | 2.1274 | 1.0906 | 3.3248 | 2.5152 | 1.7725 | 1.7722 | 4.0241 | H7 | 2.1543 | 1.0985 | 2.7587 | 2.7503 | 1.7656 | 1.7722 | 3.5928 | H8 | 1.9100 | 3.2162 | 0.9606 | 2.2107 | 3.5376 | 4.0241 | 3.5928 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.437 | C1 | C2 | H6 | 110.268 | |
| C1 | C2 | H7 | 111.956 | C1 | O3 | H8 | 108.199 | |
| C2 | C1 | O3 | 113.699 | C2 | C1 | H4 | 120.591 | |
| O3 | C1 | H4 | 116.486 | H5 | C2 | H6 | 108.568 | |
| H5 | C2 | H7 | 107.383 | H6 | C2 | H7 | 108.111 |