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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 | -340.256654 |
| Energy at 298.15K | |
| HF Energy | -339.332746 |
| Nuclear repulsion energy | 228.398765 |
| 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 | 3197 | 0.03 | |||
| 2 | A1 | 1959 | 1865 | 588.27 | |||
| 3 | A1 | 1719 | 1637 | 1.70 | |||
| 4 | A1 | 1216 | 1158 | 139.75 | |||
| 5 | A1 | 1143 | 1088 | 33.53 | |||
| 6 | A1 | 911 | 868 | 29.14 | |||
| 7 | A1 | 745 | 710 | 2.65 | |||
| 8 | A2 | 777 | 740 | 0.00 | |||
| 9 | A2 | 552 | 526 | 0.00 | |||
| 10 | B1 | 779 | 742 | 3.76 | |||
| 11 | B1 | 715 | 681 | 87.79 | |||
| 12 | B1 | 235 | 224 | 1.66 | |||
| 13 | B2 | 3331 | 3172 | 6.72 | |||
| 14 | B2 | 1395 | 1329 | 33.28 | |||
| 15 | B2 | 1122 | 1068 | 136.30 | |||
| 16 | B2 | 1095 | 1043 | 2.58 | |||
| 17 | B2 | 909 | 866 | 1.86 | |||
| 18 | B2 | 526 | 501 | 0.06 |
| A | B | C |
|---|---|---|
| 0.31045 | 0.13833 | 0.09569 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.786 |
| O2 | 0.000 | 0.000 | 1.982 |
| O3 | 0.000 | 1.113 | -0.019 |
| O4 | 0.000 | -1.113 | -0.019 |
| C5 | 0.000 | 0.666 | -1.336 |
| C6 | 0.000 | -0.666 | -1.336 |
| H7 | 0.000 | 1.417 | -2.111 |
| H8 | 0.000 | -1.417 | -2.111 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1962 | 1.3732 | 1.3732 | 2.2239 | 2.2239 | 3.2249 | 3.2249 | O2 | 1.1962 | 2.2896 | 2.2896 | 3.3842 | 3.3842 | 4.3314 | 4.3314 | O3 | 1.3732 | 2.2896 | 2.2251 | 1.3903 | 2.2133 | 2.1140 | 3.2826 | O4 | 1.3732 | 2.2896 | 2.2251 | 2.2133 | 1.3903 | 3.2826 | 2.1140 | C5 | 2.2239 | 3.3842 | 1.3903 | 2.2133 | 1.3328 | 1.0790 | 2.2230 | C6 | 2.2239 | 3.3842 | 2.2133 | 1.3903 | 1.3328 | 2.2230 | 1.0790 | H7 | 3.2249 | 4.3314 | 2.1140 | 3.2826 | 1.0790 | 2.2230 | 2.8342 | H8 | 3.2249 | 4.3314 | 3.2826 | 2.1140 | 2.2230 | 1.0790 | 2.8342 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.171 | C1 | O4 | C6 | 107.171 | |
| O2 | C1 | O3 | 125.885 | O2 | C1 | O4 | 125.885 | |
| O3 | C1 | O4 | 108.229 | O3 | C5 | C6 | 108.715 | |
| O3 | C5 | H7 | 117.203 | O4 | C6 | C5 | 108.715 | |
| O4 | C6 | H8 | 117.203 | C5 | C6 | H8 | 134.082 | |
| C6 | C5 | H7 | 134.082 |