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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 | -378.421059 |
| Energy at 298.15K | -378.424281 |
| HF Energy | -377.316060 |
| Nuclear repulsion energy | 274.471173 |
| 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 | 3298 | 3134 | 0.72 | |||
| 2 | A1 | 1897 | 1803 | 42.36 | |||
| 3 | A1 | 1635 | 1553 | 3.17 | |||
| 4 | A1 | 1283 | 1219 | 163.07 | |||
| 5 | A1 | 1075 | 1022 | 22.06 | |||
| 6 | A1 | 881 | 837 | 5.63 | |||
| 7 | A1 | 632 | 600 | 0.60 | |||
| 8 | A1 | 404 | 384 | 9.57 | |||
| 9 | A2 | 943 | 896 | 0.00 | |||
| 10 | A2 | 753 | 715 | 0.00 | |||
| 11 | A2 | 236 | 224 | 0.00 | |||
| 12 | B1 | 846 | 803 | 72.07 | |||
| 13 | B1 | 635 | 603 | 0.01 | |||
| 14 | B1 | 159 | 151 | 1.91 | |||
| 15 | B2 | 3276 | 3113 | 1.00 | |||
| 16 | B2 | 1843 | 1752 | 450.99 | |||
| 17 | B2 | 1334 | 1268 | 0.24 | |||
| 18 | B2 | 1068 | 1015 | 92.74 | |||
| 19 | B2 | 920 | 874 | 152.95 | |||
| 20 | B2 | 702 | 667 | 38.64 | |||
| 21 | B2 | 559 | 531 | 6.83 |
| A | B | C |
|---|---|---|
| 0.22808 | 0.08180 | 0.06021 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.973 |
| C2 | 0.000 | 1.129 | 0.161 |
| C3 | 0.000 | -1.129 | 0.161 |
| O4 | 0.000 | 2.243 | 0.599 |
| O5 | 0.000 | -2.243 | 0.599 |
| C6 | 0.000 | 0.670 | -1.259 |
| C7 | 0.000 | -0.670 | -1.259 |
| H8 | 0.000 | 1.363 | -2.090 |
| H9 | 0.000 | -1.363 | -2.090 |
| O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.3912 | 1.3912 | 2.2739 | 2.2739 | 2.3307 | 2.3307 | 3.3523 | 3.3523 | C2 | 1.3912 | 2.2589 | 1.1965 | 3.4007 | 1.4924 | 2.2924 | 2.2624 | 3.3582 | C3 | 1.3912 | 2.2589 | 3.4007 | 1.1965 | 2.2924 | 1.4924 | 3.3582 | 2.2624 | O4 | 2.2739 | 1.1965 | 3.4007 | 4.4858 | 2.4342 | 3.4551 | 2.8284 | 4.4980 | O5 | 2.2739 | 3.4007 | 1.1965 | 4.4858 | 3.4551 | 2.4342 | 4.4980 | 2.8284 | C6 | 2.3307 | 1.4924 | 2.2924 | 2.4342 | 3.4551 | 1.3403 | 1.0816 | 2.1965 | C7 | 2.3307 | 2.2924 | 1.4924 | 3.4551 | 2.4342 | 1.3403 | 2.1965 | 1.0816 | H8 | 3.3523 | 2.2624 | 3.3582 | 2.8284 | 4.4980 | 1.0816 | 2.1965 | 2.7267 | H9 | 3.3523 | 3.3582 | 2.2624 | 4.4980 | 2.8284 | 2.1965 | 1.0816 | 2.7267 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | O4 | 122.806 | O1 | C2 | C6 | 107.800 | |
| O1 | C3 | O5 | 122.806 | O1 | C3 | C7 | 107.800 | |
| C2 | O1 | C3 | 108.553 | C2 | C6 | C7 | 107.924 | |
| C2 | C6 | H8 | 122.218 | C3 | C7 | C6 | 107.924 | |
| C3 | C7 | H9 | 122.218 | O4 | C2 | C6 | 129.394 | |
| O5 | C3 | C7 | 129.394 | C6 | C7 | H9 | 129.858 | |
| C7 | C6 | H8 | 129.858 |