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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 | C2v | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -116.380941 |
| Energy at 298.15K | -116.384129 |
| HF Energy | -115.849872 |
| Nuclear repulsion energy | 63.410333 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3319 | 3191 | ||||
| 2 | A1 | 3077 | 2958 | ||||
| 3 | A1 | 1671 | 1606 | ||||
| 4 | A1 | 1530 | 1471 | ||||
| 5 | A1 | 1166 | 1121 | ||||
| 6 | A1 | 931 | 895 | ||||
| 7 | A2 | 1024 | 985 | ||||
| 8 | A2 | 820 | 788 | ||||
| 9 | B1 | 3151 | 3030 | ||||
| 10 | B1 | 1115 | 1072 | ||||
| 11 | B1 | 577 | 554 | ||||
| 12 | B2 | 3273 | 3147 | ||||
| 13 | B2 | 1079 | 1038 | ||||
| 14 | B2 | 1036 | 996 | ||||
| 15 | B2 | 791 | 760 |
| A | B | C |
|---|---|---|
| 0.98905 | 0.72442 | 0.45657 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.867 |
| C2 | 0.000 | 0.654 | -0.503 |
| C3 | 0.000 | -0.654 | -0.503 |
| H4 | 0.000 | 1.588 | -1.044 |
| H5 | 0.000 | -1.588 | -1.044 |
| H6 | 0.917 | 0.000 | 1.461 |
| H7 | -0.917 | 0.000 | 1.461 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5180 | 1.5180 | 2.4848 | 2.4848 | 1.0929 | 1.0929 | C2 | 1.5180 | 1.3079 | 1.0796 | 2.3065 | 2.2642 | 2.2642 | C3 | 1.5180 | 1.3079 | 2.3065 | 1.0796 | 2.2642 | 2.2642 | H4 | 2.4848 | 1.0796 | 2.3065 | 3.1764 | 3.1047 | 3.1047 | H5 | 2.4848 | 2.3065 | 1.0796 | 3.1764 | 3.1047 | 3.1047 | H6 | 1.0929 | 2.2642 | 2.2642 | 3.1047 | 3.1047 | 1.8347 | H7 | 1.0929 | 2.2642 | 2.2642 | 3.1047 | 3.1047 | 1.8347 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.482 | C1 | C2 | H4 | 145.592 | |
| C1 | C3 | C2 | 64.482 | C1 | C3 | H5 | 145.592 | |
| C2 | C1 | C3 | 51.036 | C2 | C1 | H6 | 119.379 | |
| C2 | C1 | H7 | 119.379 | C2 | C3 | H5 | 149.925 | |
| C3 | C1 | H6 | 119.379 | C3 | C1 | H7 | 119.379 | |
| C3 | C2 | H4 | 149.925 | H6 | C1 | H7 | 114.140 |