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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -340.311437 |
| Energy at 298.15K | |
| HF Energy | -339.331419 |
| Nuclear repulsion energy | 227.914655 |
| 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 | 3336 | 3336 | ||||
| 2 | A1 | 1940 | 1940 | ||||
| 3 | A1 | 1685 | 1685 | ||||
| 4 | A1 | 1203 | 1203 | ||||
| 5 | A1 | 1129 | 1129 | ||||
| 6 | A1 | 894 | 894 | ||||
| 7 | A1 | 737 | 737 | ||||
| 8 | A2 | 746 | 746 | ||||
| 9 | A2 | 543 | 543 | ||||
| 10 | B1 | 765 | 765 | ||||
| 11 | B1 | 697 | 697 | ||||
| 12 | B1 | 237 | 237 | ||||
| 13 | B2 | 3311 | 3311 | ||||
| 14 | B2 | 1381 | 1381 | ||||
| 15 | B2 | 1105 | 1105 | ||||
| 16 | B2 | 1076 | 1076 | ||||
| 17 | B2 | 899 | 899 | ||||
| 18 | B2 | 519 | 519 |
| A | B | C |
|---|---|---|
| 0.30866 | 0.13784 | 0.09529 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.787 |
| O2 | 0.000 | 0.000 | 1.986 |
| O3 | 0.000 | 1.116 | -0.021 |
| O4 | 0.000 | -1.116 | -0.021 |
| C5 | 0.000 | 0.669 | -1.338 |
| C6 | 0.000 | -0.669 | -1.338 |
| H7 | 0.000 | 1.420 | -2.114 |
| H8 | 0.000 | -1.420 | -2.114 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1988 | 1.3775 | 1.3775 | 2.2278 | 2.2278 | 3.2302 | 3.2302 | O2 | 1.1988 | 2.2960 | 2.2960 | 3.3904 | 3.3904 | 4.3391 | 4.3391 | O3 | 1.3775 | 2.2960 | 2.2314 | 1.3909 | 2.2179 | 2.1154 | 3.2883 | O4 | 1.3775 | 2.2960 | 2.2314 | 2.2179 | 1.3909 | 3.2883 | 2.1154 | C5 | 2.2278 | 3.3904 | 1.3909 | 2.2179 | 1.3374 | 1.0804 | 2.2284 | C6 | 2.2278 | 3.3904 | 2.2179 | 1.3909 | 1.3374 | 2.2284 | 1.0804 | H7 | 3.2302 | 4.3391 | 2.1154 | 3.2883 | 1.0804 | 2.2284 | 2.8403 | H8 | 3.2302 | 4.3391 | 3.2883 | 2.1154 | 2.2284 | 1.0804 | 2.8403 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.164 | C1 | O4 | C6 | 107.164 | |
| O2 | C1 | O3 | 125.910 | O2 | C1 | O4 | 125.910 | |
| O3 | C1 | O4 | 108.181 | O3 | C5 | C6 | 108.745 | |
| O3 | C5 | H7 | 117.186 | O4 | C6 | C5 | 108.745 | |
| O4 | C6 | H8 | 117.186 | C5 | C6 | H8 | 134.069 | |
| C6 | C5 | H7 | 134.069 |