| |
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 | -340.801445 |
| Energy at 298.15K | |
| HF Energy | -339.477764 |
| Nuclear repulsion energy | 229.317183 |
| 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 | 3334 | 3334 | ||||
| 2 | A1 | 1914 | 1914 | ||||
| 3 | A1 | 1667 | 1667 | ||||
| 4 | A1 | 1199 | 1199 | ||||
| 5 | A1 | 1123 | 1123 | ||||
| 6 | A1 | 894 | 894 | ||||
| 7 | A1 | 741 | 741 | ||||
| 8 | A2 | 819 | 819 | ||||
| 9 | A2 | 572 | 572 | ||||
| 10 | B1 | 784 | 784 | ||||
| 11 | B1 | 720 | 720 | ||||
| 12 | B1 | 236 | 236 | ||||
| 13 | B2 | 3309 | 3309 | ||||
| 14 | B2 | 1376 | 1376 | ||||
| 15 | B2 | 1104 | 1104 | ||||
| 16 | B2 | 1061 | 1061 | ||||
| 17 | B2 | 899 | 899 | ||||
| 18 | B2 | 528 | 528 |
| A | B | C |
|---|---|---|
| 0.31168 | 0.13979 | 0.09651 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.783 |
| O2 | 0.000 | 0.000 | 1.970 |
| O3 | 0.000 | 1.111 | -0.019 |
| O4 | 0.000 | -1.111 | -0.019 |
| C5 | 0.000 | 0.666 | -1.329 |
| C6 | 0.000 | -0.666 | -1.329 |
| H7 | 0.000 | 1.405 | -2.105 |
| H8 | 0.000 | -1.405 | -2.105 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1874 | 1.3700 | 1.3700 | 2.2146 | 2.2146 | 3.2110 | 3.2110 | O2 | 1.1874 | 2.2784 | 2.2784 | 3.3660 | 3.3660 | 4.3102 | 4.3102 | O3 | 1.3700 | 2.2784 | 2.2216 | 1.3838 | 2.2075 | 2.1063 | 3.2676 | O4 | 1.3700 | 2.2784 | 2.2216 | 2.2075 | 1.3838 | 3.2676 | 2.1063 | C5 | 2.2146 | 3.3660 | 1.3838 | 2.2075 | 1.3315 | 1.0710 | 2.2108 | C6 | 2.2146 | 3.3660 | 2.2075 | 1.3838 | 1.3315 | 2.2108 | 1.0710 | H7 | 3.2110 | 4.3102 | 2.1063 | 3.2676 | 1.0710 | 2.2108 | 2.8091 | H8 | 3.2110 | 4.3102 | 3.2676 | 2.1063 | 2.2108 | 1.0710 | 2.8091 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.064 | C1 | O4 | C6 | 107.064 | |
| O2 | C1 | O3 | 125.823 | O2 | C1 | O4 | 125.823 | |
| O3 | C1 | O4 | 108.353 | O3 | C5 | C6 | 108.760 | |
| O3 | C5 | H7 | 117.627 | O4 | C6 | C5 | 108.760 | |
| O4 | C6 | H8 | 117.627 | C5 | C6 | H8 | 133.614 | |
| C6 | C5 | H7 | 133.614 |