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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -339.794961 |
| Energy at 298.15K | |
| HF Energy | -339.137987 |
| Nuclear repulsion energy | 221.582600 |
| 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 | 3374 | 3206 | 0.81 | |||
| 2 | A1 | 1789 | 1699 | 444.28 | |||
| 3 | A1 | 1608 | 1527 | 0.02 | |||
| 4 | A1 | 1176 | 1117 | 48.12 | |||
| 5 | A1 | 1028 | 976 | 106.61 | |||
| 6 | A1 | 795 | 756 | 50.17 | |||
| 7 | A1 | 705 | 669 | 1.45 | |||
| 8 | A2 | 765 | 727 | 0.00 | |||
| 9 | A2 | 531 | 505 | 0.00 | |||
| 10 | B1 | 729 | 693 | 23.51 | |||
| 11 | B1 | 657 | 624 | 81.25 | |||
| 12 | B1 | 230 | 218 | 4.52 | |||
| 13 | B2 | 3346 | 3179 | 7.56 | |||
| 14 | B2 | 1330 | 1263 | 1.94 | |||
| 15 | B2 | 1015 | 964 | 43.51 | |||
| 16 | B2 | 929 | 883 | 89.69 | |||
| 17 | B2 | 829 | 788 | 22.25 | |||
| 18 | B2 | 490 | 465 | 0.25 |
| A | B | C |
|---|---|---|
| 0.29415 | 0.12922 | 0.08978 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.825 |
| O2 | 0.000 | 0.000 | 2.050 |
| O3 | 0.000 | 1.149 | -0.028 |
| O4 | 0.000 | -1.149 | -0.028 |
| C5 | 0.000 | 0.675 | -1.382 |
| C6 | 0.000 | -0.675 | -1.382 |
| H7 | 0.000 | 1.426 | -2.156 |
| H8 | 0.000 | -1.426 | -2.156 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2247 | 1.4317 | 1.4317 | 2.3089 | 2.3089 | 3.3049 | 3.3049 | O2 | 1.2247 | 2.3750 | 2.3750 | 3.4984 | 3.4984 | 4.4413 | 4.4413 | O3 | 1.4317 | 2.3750 | 2.2989 | 1.4349 | 2.2724 | 2.1458 | 3.3406 | O4 | 1.4317 | 2.3750 | 2.2989 | 2.2724 | 1.4349 | 3.3406 | 2.1458 | C5 | 2.3089 | 3.4984 | 1.4349 | 2.2724 | 1.3507 | 1.0778 | 2.2390 | C6 | 2.3089 | 3.4984 | 2.2724 | 1.4349 | 1.3507 | 2.2390 | 1.0778 | H7 | 3.3049 | 4.4413 | 2.1458 | 3.3406 | 1.0778 | 2.2390 | 2.8515 | H8 | 3.3049 | 4.4413 | 3.3406 | 2.1458 | 2.2390 | 1.0778 | 2.8515 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.304 | C1 | O4 | C6 | 107.304 | |
| O2 | C1 | O3 | 126.598 | O2 | C1 | O4 | 126.598 | |
| O3 | C1 | O4 | 106.804 | O3 | C5 | C6 | 109.294 | |
| O3 | C5 | H7 | 116.579 | O4 | C6 | C5 | 109.294 | |
| O4 | C6 | H8 | 116.579 | C5 | C6 | H8 | 134.126 | |
| C6 | C5 | H7 | 134.126 |