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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 | -340.355951 |
| Energy at 298.15K | |
| HF Energy | -339.356439 |
| Nuclear repulsion energy | 227.325148 |
| 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 | 3344 | 3227 | ||||
| 2 | A1 | 1905 | 1838 | ||||
| 3 | A1 | 1654 | 1596 | ||||
| 4 | A1 | 1183 | 1142 | ||||
| 5 | A1 | 1108 | 1069 | ||||
| 6 | A1 | 870 | 839 | ||||
| 7 | A1 | 727 | 702 | ||||
| 8 | A2 | 778 | 751 | ||||
| 9 | A2 | 563 | 544 | ||||
| 10 | B1 | 765 | 738 | ||||
| 11 | B1 | 700 | 676 | ||||
| 12 | B1 | 237 | 228 | ||||
| 13 | B2 | 3318 | 3202 | ||||
| 14 | B2 | 1362 | 1314 | ||||
| 15 | B2 | 1096 | 1057 | ||||
| 16 | B2 | 1034 | 998 | ||||
| 17 | B2 | 890 | 859 | ||||
| 18 | B2 | 518 | 500 |
| A | B | C |
|---|---|---|
| 0.30462 | 0.13782 | 0.09489 |
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 | 1.987 |
| O3 | 0.000 | 1.123 | -0.022 |
| O4 | 0.000 | -1.123 | -0.022 |
| C5 | 0.000 | 0.675 | -1.335 |
| C6 | 0.000 | -0.675 | -1.335 |
| H7 | 0.000 | 1.423 | -2.124 |
| H8 | 0.000 | -1.423 | -2.124 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2001 | 1.3839 | 1.3839 | 2.2274 | 2.2274 | 3.2407 | 3.2407 | O2 | 1.2001 | 2.3016 | 2.3016 | 3.3906 | 3.3906 | 4.3509 | 4.3509 | O3 | 1.3839 | 2.3016 | 2.2455 | 1.3878 | 2.2265 | 2.1238 | 3.3017 | O4 | 1.3839 | 2.3016 | 2.2455 | 2.2265 | 1.3878 | 3.3017 | 2.1238 | C5 | 2.2274 | 3.3906 | 1.3878 | 2.2265 | 1.3499 | 1.0872 | 2.2414 | C6 | 2.2274 | 3.3906 | 2.2265 | 1.3878 | 1.3499 | 2.2414 | 1.0872 | H7 | 3.2407 | 4.3509 | 2.1238 | 3.3017 | 1.0872 | 2.2414 | 2.8460 | H8 | 3.2407 | 4.3509 | 3.3017 | 2.1238 | 2.2414 | 1.0872 | 2.8460 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 106.952 | C1 | O4 | C6 | 106.952 | |
| O2 | C1 | O3 | 125.776 | O2 | C1 | O4 | 125.776 | |
| O3 | C1 | O4 | 108.448 | O3 | C5 | C6 | 108.824 | |
| O3 | C5 | H7 | 117.696 | O4 | C6 | C5 | 108.824 | |
| O4 | C6 | H8 | 117.696 | C5 | C6 | H8 | 133.480 | |
| C6 | C5 | H7 | 133.480 |