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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 | -340.698778 |
| Energy at 298.15K | |
| HF Energy | -339.464403 |
| Nuclear repulsion energy | 230.161503 |
| 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 | 3379 | 3208 | 0.49 | |||
| 2 | A1 | 1930 | 1832 | 617.19 | |||
| 3 | A1 | 1672 | 1588 | 3.51 | |||
| 4 | A1 | 1218 | 1156 | 152.56 | |||
| 5 | A1 | 1137 | 1080 | 21.41 | |||
| 6 | A1 | 907 | 861 | 39.63 | |||
| 7 | A1 | 745 | 708 | 2.22 | |||
| 8 | A2 | 838 | 795 | 0.00 | |||
| 9 | A2 | 589 | 559 | 0.00 | |||
| 10 | B1 | 796 | 756 | 1.27 | |||
| 11 | B1 | 737 | 699 | 81.74 | |||
| 12 | B1 | 247 | 235 | 0.84 | |||
| 13 | B2 | 3348 | 3178 | 11.14 | |||
| 14 | B2 | 1389 | 1318 | 23.94 | |||
| 15 | B2 | 1123 | 1066 | 72.78 | |||
| 16 | B2 | 1067 | 1013 | 61.71 | |||
| 17 | B2 | 906 | 861 | 0.51 | |||
| 18 | B2 | 535 | 508 | 0.00 |
| A | B | C |
|---|---|---|
| 0.31445 | 0.14061 | 0.09716 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.780 |
| O2 | 0.000 | 0.000 | 1.967 |
| O3 | 0.000 | 1.106 | -0.022 |
| O4 | 0.000 | -1.106 | -0.022 |
| C5 | 0.000 | 0.664 | -1.323 |
| C6 | 0.000 | -0.664 | -1.323 |
| H7 | 0.000 | 1.396 | -2.099 |
| H8 | 0.000 | -1.396 | -2.099 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1876 | 1.3656 | 1.3656 | 2.2048 | 2.2048 | 3.1996 | 3.1996 | O2 | 1.1876 | 2.2758 | 2.2758 | 3.3563 | 3.3563 | 4.2996 | 4.2996 | O3 | 1.3656 | 2.2758 | 2.2111 | 1.3736 | 2.1962 | 2.0976 | 3.2516 | O4 | 1.3656 | 2.2758 | 2.2111 | 2.1962 | 1.3736 | 3.2516 | 2.0976 | C5 | 2.2048 | 3.3563 | 1.3736 | 2.1962 | 1.3281 | 1.0671 | 2.2014 | C6 | 2.2048 | 3.3563 | 2.1962 | 1.3736 | 1.3281 | 2.2014 | 1.0671 | H7 | 3.1996 | 4.2996 | 2.0976 | 3.2516 | 1.0671 | 2.2014 | 2.7916 | H8 | 3.1996 | 4.2996 | 3.2516 | 2.0976 | 2.2014 | 1.0671 | 2.7916 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.197 | C1 | O4 | C6 | 107.197 | |
| O2 | C1 | O3 | 125.946 | O2 | C1 | O4 | 125.946 | |
| O3 | C1 | O4 | 108.108 | O3 | C5 | C6 | 108.749 | |
| O3 | C5 | H7 | 117.958 | O4 | C6 | C5 | 108.749 | |
| O4 | C6 | H8 | 117.958 | C5 | C6 | H8 | 133.294 | |
| C6 | C5 | H7 | 133.294 |