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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 | -340.628269 |
| Energy at 298.15K | |
| HF Energy | -339.479608 |
| Nuclear repulsion energy | 230.217006 |
| 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 | 3358 | 3358 | 0.34 | |||
| 2 | A1 | 1956 | 1956 | 699.36 | |||
| 3 | A1 | 1711 | 1711 | 4.88 | |||
| 4 | A1 | 1220 | 1220 | 167.03 | |||
| 5 | A1 | 1144 | 1144 | 28.08 | |||
| 6 | A1 | 925 | 925 | 33.63 | |||
| 7 | A1 | 755 | 755 | 4.03 | |||
| 8 | A2 | 842 | 842 | 0.00 | |||
| 9 | A2 | 579 | 579 | 0.00 | |||
| 10 | B1 | 807 | 807 | 4.37 | |||
| 11 | B1 | 739 | 739 | 83.59 | |||
| 12 | B1 | 236 | 236 | 0.78 | |||
| 13 | B2 | 3331 | 3331 | 10.31 | |||
| 14 | B2 | 1402 | 1402 | 37.56 | |||
| 15 | B2 | 1131 | 1131 | 128.02 | |||
| 16 | B2 | 1097 | 1097 | 2.07 | |||
| 17 | B2 | 916 | 916 | 1.42 | |||
| 18 | B2 | 541 | 541 | 0.01 |
| A | B | C |
|---|---|---|
| 0.31489 | 0.14075 | 0.09727 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.779 |
| O2 | 0.000 | 0.000 | 1.963 |
| O3 | 0.000 | 1.104 | -0.017 |
| O4 | 0.000 | -1.104 | -0.017 |
| C5 | 0.000 | 0.663 | -1.325 |
| C6 | 0.000 | -0.663 | -1.325 |
| H7 | 0.000 | 1.402 | -2.101 |
| H8 | 0.000 | -1.402 | -2.101 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1832 | 1.3616 | 1.3616 | 2.2069 | 2.2069 | 3.2038 | 3.2038 | O2 | 1.1832 | 2.2668 | 2.2668 | 3.3543 | 3.3543 | 4.2989 | 4.2989 | O3 | 1.3616 | 2.2668 | 2.2089 | 1.3810 | 2.1992 | 2.1055 | 3.2599 | O4 | 1.3616 | 2.2668 | 2.2089 | 2.1992 | 1.3810 | 3.2599 | 2.1055 | C5 | 2.2069 | 3.3543 | 1.3810 | 2.1992 | 1.3260 | 1.0715 | 2.2060 | C6 | 2.2069 | 3.3543 | 2.1992 | 1.3810 | 1.3260 | 2.2060 | 1.0715 | H7 | 3.2038 | 4.2989 | 2.1055 | 3.2599 | 1.0715 | 2.2060 | 2.8041 | H8 | 3.2038 | 4.2989 | 3.2599 | 2.1055 | 2.2060 | 1.0715 | 2.8041 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.151 | C1 | O4 | C6 | 107.151 | |
| O2 | C1 | O3 | 125.792 | O2 | C1 | O4 | 125.792 | |
| O3 | C1 | O4 | 108.415 | O3 | C5 | C6 | 108.642 | |
| O3 | C5 | H7 | 117.747 | O4 | C6 | C5 | 108.642 | |
| O4 | C6 | H8 | 117.747 | C5 | C6 | H8 | 133.611 | |
| C6 | C5 | H7 | 133.611 |