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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 | -152.887613 |
| Energy at 298.15K | |
| HF Energy | -152.615831 |
| Nuclear repulsion energy | 72.591957 |
| 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' | 3176 | 2955 | 20.56 | |||
| 2 | A' | 3110 | 2894 | 8.42 | |||
| 3 | A' | 3075 | 2861 | 21.79 | |||
| 4 | A' | 1605 | 1494 | 6.89 | |||
| 5 | A' | 1556 | 1448 | 4.68 | |||
| 6 | A' | 1507 | 1403 | 8.67 | |||
| 7 | A' | 1431 | 1332 | 4.10 | |||
| 8 | A' | 1149 | 1069 | 5.91 | |||
| 9 | A' | 1030 | 958 | 14.64 | |||
| 10 | A' | 874 | 813 | 0.50 | |||
| 11 | A' | 400 | 372 | 5.90 | |||
| 12 | A" | 3184 | 2962 | 22.48 | |||
| 13 | A" | 3103 | 2888 | 5.94 | |||
| 14 | A" | 1596 | 1485 | 2.87 | |||
| 15 | A" | 1336 | 1243 | 1.68 | |||
| 16 | A" | 944 | 879 | 0.02 | |||
| 17 | A" | 276 | 257 | 10.45 | |||
| 18 | A" | 266i | 247i | 29.82 |
| A | B | C |
|---|---|---|
| 1.22540 | 0.31009 | 0.27277 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.090 | -0.532 | 0.000 |
| C2 | 0.000 | 0.552 | 0.000 |
| O3 | -1.344 | -0.014 | 0.000 |
| H4 | 2.084 | -0.076 | 0.000 |
| H5 | 0.989 | -1.162 | 0.887 |
| H6 | 0.989 | -1.162 | -0.887 |
| H7 | 0.074 | 1.198 | 0.884 |
| H8 | 0.074 | 1.198 | -0.884 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5374 | 2.4885 | 1.0935 | 1.0926 | 1.0926 | 2.1919 | 2.1919 | C2 | 1.5374 | 1.4584 | 2.1763 | 2.1690 | 2.1690 | 1.0969 | 1.0969 | O3 | 2.4885 | 1.4584 | 3.4283 | 2.7476 | 2.7476 | 2.0642 | 2.0642 | H4 | 1.0935 | 2.1763 | 3.4283 | 1.7791 | 1.7791 | 2.5377 | 2.5377 | H5 | 1.0926 | 2.1690 | 2.7476 | 1.7791 | 1.7736 | 2.5312 | 3.0889 | H6 | 1.0926 | 2.1690 | 2.7476 | 1.7791 | 1.7736 | 3.0889 | 2.5312 | H7 | 2.1919 | 1.0969 | 2.0642 | 2.5377 | 2.5312 | 3.0889 | 1.7674 | H8 | 2.1919 | 1.0969 | 2.0642 | 2.5377 | 3.0889 | 2.5312 | 1.7674 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 112.310 | C1 | C2 | H7 | 111.528 | |
| C1 | C2 | H8 | 111.528 | C2 | C1 | H4 | 110.489 | |
| C2 | C1 | H5 | 109.966 | C2 | C1 | H6 | 109.966 | |
| O3 | C2 | H7 | 106.913 | O3 | C2 | H8 | 106.913 | |
| H4 | C1 | H5 | 108.936 | H4 | C1 | H6 | 108.936 | |
| H5 | C1 | H6 | 108.507 | H7 | C2 | H8 | 107.347 |