| |
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 | -340.683860 |
| Energy at 298.15K | |
| HF Energy | -339.460823 |
| Nuclear repulsion energy | 228.423023 |
| 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 | 3328 | 3226 | ||||
| 2 | A1 | 1882 | 1824 | ||||
| 3 | A1 | 1645 | 1595 | ||||
| 4 | A1 | 1188 | 1151 | ||||
| 5 | A1 | 1113 | 1078 | ||||
| 6 | A1 | 874 | 847 | ||||
| 7 | A1 | 729 | 707 | ||||
| 8 | A2 | 806 | 781 | ||||
| 9 | A2 | 572 | 555 | ||||
| 10 | B1 | 769 | 745 | ||||
| 11 | B1 | 708 | 687 | ||||
| 12 | B1 | 238 | 230 | ||||
| 13 | B2 | 3303 | 3201 | ||||
| 14 | B2 | 1363 | 1321 | ||||
| 15 | B2 | 1094 | 1061 | ||||
| 16 | B2 | 1034 | 1002 | ||||
| 17 | B2 | 889 | 861 | ||||
| 18 | B2 | 520 | 504 |
| A | B | C |
|---|---|---|
| 0.30898 | 0.13872 | 0.09574 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.785 |
| O2 | 0.000 | 0.000 | 1.980 |
| O3 | 0.000 | 1.116 | -0.021 |
| O4 | 0.000 | -1.116 | -0.021 |
| C5 | 0.000 | 0.668 | -1.332 |
| C6 | 0.000 | -0.668 | -1.332 |
| H7 | 0.000 | 1.407 | -2.112 |
| H8 | 0.000 | -1.407 | -2.112 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1951 | 1.3772 | 1.3772 | 2.2203 | 2.2203 | 3.2205 | 3.2205 | O2 | 1.1951 | 2.2918 | 2.2918 | 3.3792 | 3.3792 | 4.3272 | 4.3272 | O3 | 1.3772 | 2.2918 | 2.2326 | 1.3854 | 2.2141 | 2.1106 | 3.2765 | O4 | 1.3772 | 2.2918 | 2.2326 | 2.2141 | 1.3854 | 3.2765 | 2.1106 | C5 | 2.2203 | 3.3792 | 1.3854 | 2.2141 | 1.3360 | 1.0740 | 2.2163 | C6 | 2.2203 | 3.3792 | 2.2141 | 1.3854 | 1.3360 | 2.2163 | 1.0740 | H7 | 3.2205 | 4.3272 | 2.1106 | 3.2765 | 1.0740 | 2.2163 | 2.8133 | H8 | 3.2205 | 4.3272 | 3.2765 | 2.1106 | 2.2163 | 1.0740 | 2.8133 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 106.970 | C1 | O4 | C6 | 106.970 | |
| O2 | C1 | O3 | 125.848 | O2 | C1 | O4 | 125.848 | |
| O3 | C1 | O4 | 108.303 | O3 | C5 | C6 | 108.879 | |
| O3 | C5 | H7 | 117.668 | O4 | C6 | C5 | 108.879 | |
| O4 | C6 | H8 | 117.668 | C5 | C6 | H8 | 133.453 | |
| C6 | C5 | H7 | 133.453 |