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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 | -340.268236 |
| Energy at 298.15K | |
| HF Energy | -339.337554 |
| Nuclear repulsion energy | 228.741082 |
| 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 | 3401 | 3172 | 0.01 | |||
| 2 | A1 | 1975 | 1842 | 609.29 | |||
| 3 | A1 | 1730 | 1613 | 1.96 | |||
| 4 | A1 | 1224 | 1142 | 139.01 | |||
| 5 | A1 | 1151 | 1073 | 35.65 | |||
| 6 | A1 | 921 | 859 | 30.08 | |||
| 7 | A1 | 749 | 699 | 3.11 | |||
| 8 | A2 | 796 | 742 | 0.00 | |||
| 9 | A2 | 554 | 516 | 0.00 | |||
| 10 | B1 | 786 | 733 | 3.83 | |||
| 11 | B1 | 723 | 675 | 82.64 | |||
| 12 | B1 | 236 | 220 | 1.50 | |||
| 13 | B2 | 3375 | 3148 | 6.77 | |||
| 14 | B2 | 1412 | 1317 | 36.19 | |||
| 15 | B2 | 1133 | 1056 | 137.23 | |||
| 16 | B2 | 1106 | 1031 | 0.03 | |||
| 17 | B2 | 913 | 851 | 2.02 | |||
| 18 | B2 | 531 | 495 | 0.10 |
| A | B | C |
|---|---|---|
| 0.31135 | 0.13873 | 0.09597 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.784 |
| O2 | 0.000 | 0.000 | 1.979 |
| O3 | 0.000 | 1.111 | -0.019 |
| O4 | 0.000 | -1.111 | -0.019 |
| C5 | 0.000 | 0.666 | -1.334 |
| C6 | 0.000 | -0.666 | -1.334 |
| H7 | 0.000 | 1.409 | -2.109 |
| H8 | 0.000 | -1.409 | -2.109 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1943 | 1.3711 | 1.3711 | 2.2210 | 2.2210 | 3.2177 | 3.2177 | O2 | 1.1943 | 2.2859 | 2.2859 | 3.3794 | 3.3794 | 4.3232 | 4.3232 | O3 | 1.3711 | 2.2859 | 2.2222 | 1.3886 | 2.2111 | 2.1106 | 3.2736 | O4 | 1.3711 | 2.2859 | 2.2222 | 2.2111 | 1.3886 | 3.2736 | 2.1106 | C5 | 2.2210 | 3.3794 | 1.3886 | 2.2111 | 1.3322 | 1.0729 | 2.2148 | C6 | 2.2210 | 3.3794 | 2.2111 | 1.3886 | 1.3322 | 2.2148 | 1.0729 | H7 | 3.2177 | 4.3232 | 2.1106 | 3.2736 | 1.0729 | 2.2148 | 2.8179 | H8 | 3.2177 | 4.3232 | 3.2736 | 2.1106 | 2.2148 | 1.0729 | 2.8179 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.178 | C1 | O4 | C6 | 107.178 | |
| O2 | C1 | O3 | 125.868 | O2 | C1 | O4 | 125.868 | |
| O3 | C1 | O4 | 108.264 | O3 | C5 | C6 | 108.690 | |
| O3 | C5 | H7 | 117.491 | O4 | C6 | C5 | 108.690 | |
| O4 | C6 | H8 | 117.491 | C5 | C6 | H8 | 133.819 | |
| C6 | C5 | H7 | 133.819 |