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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 | -340.895615 |
| Energy at 298.15K | |
| HF Energy | -339.489648 |
| Nuclear repulsion energy | 230.419185 |
| 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 | 3371 | 3227 | 0.83 | |||
| 2 | A1 | 1918 | 1836 | 648.56 | |||
| 3 | A1 | 1665 | 1594 | 3.97 | |||
| 4 | A1 | 1211 | 1159 | 162.57 | |||
| 5 | A1 | 1133 | 1084 | 16.88 | |||
| 6 | A1 | 906 | 868 | 40.21 | |||
| 7 | A1 | 745 | 713 | 2.22 | |||
| 8 | A2 | 837 | 801 | 0.00 | |||
| 9 | A2 | 589 | 563 | 0.00 | |||
| 10 | B1 | 791 | 757 | 1.58 | |||
| 11 | B1 | 726 | 695 | 81.03 | |||
| 12 | B1 | 245 | 235 | 0.74 | |||
| 13 | B2 | 3346 | 3203 | 12.60 | |||
| 14 | B2 | 1378 | 1319 | 24.61 | |||
| 15 | B2 | 1118 | 1070 | 68.03 | |||
| 16 | B2 | 1065 | 1019 | 65.37 | |||
| 17 | B2 | 906 | 867 | 0.33 | |||
| 18 | B2 | 532 | 510 | 0.00 |
| A | B | C |
|---|---|---|
| 0.31562 | 0.14080 | 0.09736 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.780 |
| O2 | 0.000 | 0.000 | 1.966 |
| O3 | 0.000 | 1.103 | -0.022 |
| O4 | 0.000 | -1.103 | -0.022 |
| C5 | 0.000 | 0.663 | -1.322 |
| C6 | 0.000 | -0.663 | -1.322 |
| H7 | 0.000 | 1.398 | -2.098 |
| H8 | 0.000 | -1.398 | -2.098 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1861 | 1.3636 | 1.3636 | 2.2037 | 2.2037 | 3.1994 | 3.1994 | O2 | 1.1861 | 2.2735 | 2.2735 | 3.3539 | 3.3539 | 4.2977 | 4.2977 | O3 | 1.3636 | 2.2735 | 2.2058 | 1.3719 | 2.1929 | 2.0969 | 3.2501 | O4 | 1.3636 | 2.2735 | 2.2058 | 2.1929 | 1.3719 | 3.2501 | 2.0969 | C5 | 2.2037 | 3.3539 | 1.3719 | 2.1929 | 1.3267 | 1.0687 | 2.2025 | C6 | 2.2037 | 3.3539 | 2.1929 | 1.3719 | 1.3267 | 2.2025 | 1.0687 | H7 | 3.1994 | 4.2977 | 2.0969 | 3.2501 | 1.0687 | 2.2025 | 2.7956 | H8 | 3.1994 | 4.2977 | 3.2501 | 2.0969 | 2.2025 | 1.0687 | 2.7956 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.333 | C1 | O4 | C6 | 107.333 | |
| O2 | C1 | O3 | 126.019 | O2 | C1 | O4 | 126.019 | |
| O3 | C1 | O4 | 107.962 | O3 | C5 | C6 | 108.686 | |
| O3 | C5 | H7 | 117.906 | O4 | C6 | C5 | 108.686 | |
| O4 | C6 | H8 | 117.906 | C5 | C6 | H8 | 133.408 | |
| C6 | C5 | H7 | 133.408 |