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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 | -378.574131 |
| Energy at 298.15K | -378.576938 |
| HF Energy | -377.347407 |
| Nuclear repulsion energy | 274.837775 |
| 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 | 3313 | 3156 | 1.10 | |||
| 2 | A1 | 1883 | 1794 | 38.55 | |||
| 3 | A1 | 1643 | 1565 | 2.98 | |||
| 4 | A1 | 1274 | 1214 | 154.23 | |||
| 5 | A1 | 1090 | 1038 | 25.71 | |||
| 6 | A1 | 878 | 836 | 5.57 | |||
| 7 | A1 | 637 | 607 | 0.88 | |||
| 8 | A1 | 406 | 387 | 8.78 | |||
| 9 | A2 | 849 | 808 | 0.00 | |||
| 10 | A2 | 666 | 635 | 0.00 | |||
| 11 | A2 | 46 | 44 | 0.00 | |||
| 12 | B1 | 797 | 759 | 71.17 | |||
| 13 | B1 | 608 | 579 | 0.01 | |||
| 14 | B1 | 147 | 140 | 2.09 | |||
| 15 | B2 | 3292 | 3136 | 1.52 | |||
| 16 | B2 | 1827 | 1741 | 500.92 | |||
| 17 | B2 | 1349 | 1285 | 0.78 | |||
| 18 | B2 | 1073 | 1022 | 90.17 | |||
| 19 | B2 | 911 | 868 | 183.30 | |||
| 20 | B2 | 703 | 669 | 47.07 | |||
| 21 | B2 | 565 | 538 | 8.77 |
| A | B | C |
|---|---|---|
| 0.22911 | 0.08195 | 0.06036 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.973 |
| C2 | 0.000 | 1.129 | 0.157 |
| C3 | 0.000 | -1.129 | 0.157 |
| O4 | 0.000 | 2.242 | 0.598 |
| O5 | 0.000 | -2.242 | 0.598 |
| C6 | 0.000 | 0.667 | -1.256 |
| C7 | 0.000 | -0.667 | -1.256 |
| H8 | 0.000 | 1.357 | -2.084 |
| H9 | 0.000 | -1.357 | -2.084 |
| O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.3926 | 1.3926 | 2.2728 | 2.2728 | 2.3264 | 2.3264 | 3.3445 | 3.3445 | C2 | 1.3926 | 2.2575 | 1.1966 | 3.3989 | 1.4866 | 2.2852 | 2.2529 | 3.3467 | C3 | 1.3926 | 2.2575 | 3.3989 | 1.1966 | 2.2852 | 1.4866 | 3.3467 | 2.2529 | O4 | 2.2728 | 1.1966 | 3.3989 | 4.4831 | 2.4317 | 3.4488 | 2.8237 | 4.4873 | O5 | 2.2728 | 3.3989 | 1.1966 | 4.4831 | 3.4488 | 2.4317 | 4.4873 | 2.8237 | C6 | 2.3264 | 1.4866 | 2.2852 | 2.4317 | 3.4488 | 1.3342 | 1.0777 | 2.1866 | C7 | 2.3264 | 2.2852 | 1.4866 | 3.4488 | 2.4317 | 1.3342 | 2.1866 | 1.0777 | H8 | 3.3445 | 2.2529 | 3.3467 | 2.8237 | 4.4873 | 1.0777 | 2.1866 | 2.7130 | H9 | 3.3445 | 3.3467 | 2.2529 | 4.4873 | 2.8237 | 2.1866 | 1.0777 | 2.7130 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | O4 | 122.571 | O1 | C2 | C6 | 107.759 | |
| O1 | C3 | O5 | 122.571 | O1 | C3 | C7 | 107.759 | |
| C2 | O1 | C3 | 108.295 | C2 | C6 | C7 | 108.093 | |
| C2 | C6 | H8 | 122.136 | C3 | C7 | C6 | 108.093 | |
| C3 | C7 | H9 | 122.136 | O4 | C2 | C6 | 129.670 | |
| O5 | C3 | C7 | 129.670 | C6 | C7 | H9 | 129.771 | |
| C7 | C6 | H8 | 129.771 |