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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 | -340.353251 |
| Energy at 298.15K | |
| HF Energy | -339.379777 |
| Nuclear repulsion energy | 227.245031 |
| 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 | 3363 | 3225 | 0.57 | |||
| 2 | A1 | 1869 | 1793 | 659.96 | |||
| 3 | A1 | 1642 | 1575 | 5.11 | |||
| 4 | A1 | 1179 | 1131 | 142.20 | |||
| 5 | A1 | 1106 | 1060 | 35.25 | |||
| 6 | A1 | 875 | 839 | 45.17 | |||
| 7 | A1 | 728 | 698 | 2.12 | |||
| 8 | A2 | 776 | 745 | 0.00 | |||
| 9 | A2 | 566 | 543 | 0.00 | |||
| 10 | B1 | 767 | 736 | 1.45 | |||
| 11 | B1 | 702 | 674 | 86.46 | |||
| 12 | B1 | 241 | 231 | 0.73 | |||
| 13 | B2 | 3337 | 3200 | 11.17 | |||
| 14 | B2 | 1348 | 1293 | 22.25 | |||
| 15 | B2 | 1089 | 1044 | 70.11 | |||
| 16 | B2 | 1032 | 990 | 66.72 | |||
| 17 | B2 | 885 | 849 | 0.00 | |||
| 18 | B2 | 515 | 494 | 0.00 |
| A | B | C |
|---|---|---|
| 0.30628 | 0.13716 | 0.09473 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.789 |
| O2 | 0.000 | 0.000 | 1.992 |
| O3 | 0.000 | 1.119 | -0.022 |
| O4 | 0.000 | -1.119 | -0.022 |
| C5 | 0.000 | 0.674 | -1.339 |
| C6 | 0.000 | -0.674 | -1.339 |
| H7 | 0.000 | 1.420 | -2.126 |
| H8 | 0.000 | -1.420 | -2.126 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2025 | 1.3822 | 1.3822 | 2.2329 | 2.2329 | 3.2427 | 3.2427 | O2 | 1.2025 | 2.3038 | 2.3038 | 3.3987 | 3.3987 | 4.3556 | 4.3556 | O3 | 1.3822 | 2.3038 | 2.2383 | 1.3907 | 2.2252 | 2.1253 | 3.2978 | O4 | 1.3822 | 2.3038 | 2.2383 | 2.2252 | 1.3907 | 3.2978 | 2.1253 | C5 | 2.2329 | 3.3987 | 1.3907 | 2.2252 | 1.3482 | 1.0841 | 2.2372 | C6 | 2.2329 | 3.3987 | 2.2252 | 1.3907 | 1.3482 | 2.2372 | 1.0841 | H7 | 3.2427 | 4.3556 | 2.1253 | 3.2978 | 1.0841 | 2.2372 | 2.8408 | H8 | 3.2427 | 4.3556 | 3.2978 | 2.1253 | 2.2372 | 1.0841 | 2.8408 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.272 | C1 | O4 | C6 | 107.272 | |
| O2 | C1 | O3 | 125.936 | O2 | C1 | O4 | 125.936 | |
| O3 | C1 | O4 | 108.127 | O3 | C5 | C6 | 108.664 | |
| O3 | C5 | H7 | 117.833 | O4 | C6 | C5 | 108.664 | |
| O4 | C6 | H8 | 117.833 | C5 | C6 | H8 | 133.503 | |
| C6 | C5 | H7 | 133.503 |