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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 | -340.407989 |
| Energy at 298.15K | |
| HF Energy | -339.467688 |
| Nuclear repulsion energy | 232.762281 |
| 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 | 3463 | 3208 | 0.47 | |||
| 2 | A1 | 2046 | 1896 | 799.66 | |||
| 3 | A1 | 1799 | 1667 | 4.43 | |||
| 4 | A1 | 1283 | 1189 | 199.26 | |||
| 5 | A1 | 1200 | 1112 | 17.93 | |||
| 6 | A1 | 986 | 913 | 27.06 | |||
| 7 | A1 | 789 | 731 | 4.98 | |||
| 8 | A2 | 935 | 867 | 0.00 | |||
| 9 | A2 | 613 | 568 | 0.00 | |||
| 10 | B1 | 865 | 802 | 6.29 | |||
| 11 | B1 | 799 | 741 | 94.00 | |||
| 12 | B1 | 249 | 230 | 0.74 | |||
| 13 | B2 | 3434 | 3182 | 13.87 | |||
| 14 | B2 | 1472 | 1364 | 52.54 | |||
| 15 | B2 | 1198 | 1110 | 130.78 | |||
| 16 | B2 | 1152 | 1067 | 3.20 | |||
| 17 | B2 | 959 | 888 | 3.12 | |||
| 18 | B2 | 569 | 527 | 0.04 |
| A | B | C |
|---|---|---|
| 0.32363 | 0.14342 | 0.09938 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.772 |
| O2 | 0.000 | 0.000 | 1.944 |
| O3 | 0.000 | 1.088 | -0.016 |
| O4 | 0.000 | -1.088 | -0.016 |
| C5 | 0.000 | 0.656 | -1.313 |
| C6 | 0.000 | -0.656 | -1.313 |
| H7 | 0.000 | 1.387 | -2.085 |
| H8 | 0.000 | -1.387 | -2.085 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1719 | 1.3437 | 1.3437 | 2.1856 | 2.1856 | 3.1758 | 3.1758 | O2 | 1.1719 | 2.2418 | 2.2418 | 3.3223 | 3.3223 | 4.2609 | 4.2609 | O3 | 1.3437 | 2.2418 | 2.1769 | 1.3675 | 2.1735 | 2.0905 | 3.2262 | O4 | 1.3437 | 2.2418 | 2.1769 | 2.1735 | 1.3675 | 3.2262 | 2.0905 | C5 | 2.1856 | 3.3223 | 1.3675 | 2.1735 | 1.3111 | 1.0633 | 2.1834 | C6 | 2.1856 | 3.3223 | 2.1735 | 1.3675 | 1.3111 | 2.1834 | 1.0633 | H7 | 3.1758 | 4.2609 | 2.0905 | 3.2262 | 1.0633 | 2.1834 | 2.7736 | H8 | 3.1758 | 4.2609 | 3.2262 | 2.0905 | 2.1834 | 1.0633 | 2.7736 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.445 | C1 | O4 | C6 | 107.445 | |
| O2 | C1 | O3 | 125.899 | O2 | C1 | O4 | 125.899 | |
| O3 | C1 | O4 | 108.201 | O3 | C5 | C6 | 108.455 | |
| O3 | C5 | H7 | 118.096 | O4 | C6 | C5 | 108.455 | |
| O4 | C6 | H8 | 118.096 | C5 | C6 | H8 | 133.449 | |
| C6 | C5 | H7 | 133.449 |