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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 | -340.733680 |
| Energy at 298.15K | |
| HF Energy | -339.489808 |
| Nuclear repulsion energy | 229.755731 |
| 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 | 3357 | 3188 | 0.88 | |||
| 2 | A1 | 1899 | 1803 | 673.61 | |||
| 3 | A1 | 1653 | 1570 | 5.43 | |||
| 4 | A1 | 1202 | 1142 | 163.22 | |||
| 5 | A1 | 1124 | 1068 | 21.33 | |||
| 6 | A1 | 899 | 854 | 42.17 | |||
| 7 | A1 | 740 | 703 | 2.42 | |||
| 8 | A2 | 825 | 783 | 0.00 | |||
| 9 | A2 | 582 | 553 | 0.00 | |||
| 10 | B1 | 783 | 743 | 1.27 | |||
| 11 | B1 | 720 | 684 | 83.11 | |||
| 12 | B1 | 243 | 231 | 0.64 | |||
| 13 | B2 | 3333 | 3165 | 12.83 | |||
| 14 | B2 | 1370 | 1301 | 24.07 | |||
| 15 | B2 | 1110 | 1054 | 67.54 | |||
| 16 | B2 | 1056 | 1003 | 68.16 | |||
| 17 | B2 | 899 | 854 | 0.15 | |||
| 18 | B2 | 528 | 501 | 0.00 |
| A | B | C |
|---|---|---|
| 0.31366 | 0.14003 | 0.09681 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.782 |
| O2 | 0.000 | 0.000 | 1.971 |
| O3 | 0.000 | 1.106 | -0.022 |
| O4 | 0.000 | -1.106 | -0.022 |
| C5 | 0.000 | 0.665 | -1.325 |
| C6 | 0.000 | -0.665 | -1.325 |
| H7 | 0.000 | 1.402 | -2.103 |
| H8 | 0.000 | -1.402 | -2.103 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1893 | 1.3675 | 1.3675 | 2.2099 | 2.2099 | 3.2079 | 3.2079 | O2 | 1.1893 | 2.2795 | 2.2795 | 3.3631 | 3.3631 | 4.3090 | 4.3090 | O3 | 1.3675 | 2.2795 | 2.2128 | 1.3763 | 2.1996 | 2.1024 | 3.2598 | O4 | 1.3675 | 2.2795 | 2.2128 | 2.1996 | 1.3763 | 3.2598 | 2.1024 | C5 | 2.2099 | 3.3631 | 1.3763 | 2.1996 | 1.3306 | 1.0716 | 2.2092 | C6 | 2.2099 | 3.3631 | 2.1996 | 1.3763 | 1.3306 | 2.2092 | 1.0716 | H7 | 3.2079 | 4.3090 | 2.1024 | 3.2598 | 1.0716 | 2.2092 | 2.8049 | H8 | 3.2079 | 4.3090 | 3.2598 | 2.1024 | 2.2092 | 1.0716 | 2.8049 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.303 | C1 | O4 | C6 | 107.303 | |
| O2 | C1 | O3 | 125.996 | O2 | C1 | O4 | 125.996 | |
| O3 | C1 | O4 | 108.009 | O3 | C5 | C6 | 108.693 | |
| O3 | C5 | H7 | 117.841 | O4 | C6 | C5 | 108.693 | |
| O4 | C6 | H8 | 117.841 | C5 | C6 | H8 | 133.466 | |
| C6 | C5 | H7 | 133.466 |