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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 | -340.418545 |
| Energy at 298.15K | |
| HF Energy | -339.376944 |
| Nuclear repulsion energy | 226.182901 |
| 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 | 3339 | 3262 | ||||
| 2 | A1 | 1900 | 1856 | ||||
| 3 | A1 | 1666 | 1627 | ||||
| 4 | A1 | 1196 | 1169 | ||||
| 5 | A1 | 1122 | 1096 | ||||
| 6 | A1 | 875 | 855 | ||||
| 7 | A1 | 727 | 710 | ||||
| 8 | A2 | 733 | 716 | ||||
| 9 | A2 | 542 | 530 | ||||
| 10 | B1 | 748 | 731 | ||||
| 11 | B1 | 685 | 669 | ||||
| 12 | B1 | 237 | 231 | ||||
| 13 | B2 | 3315 | 3238 | ||||
| 14 | B2 | 1371 | 1339 | ||||
| 15 | B2 | 1099 | 1073 | ||||
| 16 | B2 | 1047 | 1023 | ||||
| 17 | B2 | 891 | 871 | ||||
| 18 | B2 | 510 | 499 |
| A | B | C |
|---|---|---|
| 0.30313 | 0.13598 | 0.09387 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.793 |
| O2 | 0.000 | 0.000 | 2.000 |
| O3 | 0.000 | 1.126 | -0.021 |
| O4 | 0.000 | -1.126 | -0.021 |
| C5 | 0.000 | 0.676 | -1.346 |
| C6 | 0.000 | -0.676 | -1.346 |
| H7 | 0.000 | 1.426 | -2.133 |
| H8 | 0.000 | -1.426 | -2.133 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2069 | 1.3894 | 1.3894 | 2.2432 | 2.2432 | 3.2545 | 3.2545 | O2 | 1.2069 | 2.3134 | 2.3134 | 3.4135 | 3.4135 | 4.3714 | 4.3714 | O3 | 1.3894 | 2.3134 | 2.2519 | 1.3993 | 2.2364 | 2.1326 | 3.3120 | O4 | 1.3894 | 2.3134 | 2.2519 | 2.2364 | 1.3993 | 3.3120 | 2.1326 | C5 | 2.2432 | 3.4135 | 1.3993 | 2.2364 | 1.3515 | 1.0868 | 2.2439 | C6 | 2.2432 | 3.4135 | 2.2364 | 1.3993 | 1.3515 | 2.2439 | 1.0868 | H7 | 3.2545 | 4.3714 | 2.1326 | 3.3120 | 1.0868 | 2.2439 | 2.8517 | H8 | 3.2545 | 4.3714 | 3.3120 | 2.1326 | 2.2439 | 1.0868 | 2.8517 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.103 | C1 | O4 | C6 | 107.103 | |
| O2 | C1 | O3 | 125.869 | O2 | C1 | O4 | 125.869 | |
| O3 | C1 | O4 | 108.262 | O3 | C5 | C6 | 108.766 | |
| O3 | C5 | H7 | 117.589 | O4 | C6 | C5 | 108.766 | |
| O4 | C6 | H8 | 117.589 | C5 | C6 | H8 | 133.645 | |
| C6 | C5 | H7 | 133.645 |