| |
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 | -372.678803 |
| Energy at 298.15K | -372.681586 |
| HF Energy | -372.261993 |
| Nuclear repulsion energy | 265.120840 |
| 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 | 3564 | 3168 | 6.45 | |||
| 2 | A1 | 1838 | 1633 | 3.25 | |||
| 3 | A1 | 1705 | 1516 | 2.75 | |||
| 4 | A1 | 1293 | 1149 | 99.79 | |||
| 5 | A1 | 1133 | 1007 | 9.39 | |||
| 6 | A1 | 861 | 766 | 0.42 | |||
| 7 | A1 | 645 | 573 | 0.41 | |||
| 8 | A1 | 383 | 341 | 7.64 | |||
| 9 | A2 | 1021 | 908 | 0.00 | |||
| 10 | A2 | 723 | 643 | 0.00 | |||
| 11 | A2 | 274 | 244 | 0.00 | |||
| 12 | B1 | 838 | 745 | 30.43 | |||
| 13 | B1 | 575 | 511 | 2.53 | |||
| 14 | B1 | 148 | 131 | 0.44 | |||
| 15 | B2 | 3534 | 3142 | 13.12 | |||
| 16 | B2 | 1768 | 1572 | 88.95 | |||
| 17 | B2 | 1424 | 1266 | 0.10 | |||
| 18 | B2 | 1146 | 1018 | 142.89 | |||
| 19 | B2 | 949 | 843 | 38.98 | |||
| 20 | B2 | 729 | 648 | 3.04 | |||
| 21 | B2 | 545 | 484 | 2.16 |
| A | B | C |
|---|---|---|
| 0.21079 | 0.07667 | 0.05622 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 1.018 |
| C2 | 0.000 | 1.161 | 0.157 |
| C3 | 0.000 | -1.161 | 0.157 |
| O4 | 0.000 | 2.324 | 0.625 |
| O5 | 0.000 | -2.324 | 0.625 |
| C6 | 0.000 | 0.675 | -1.308 |
| C7 | 0.000 | -0.675 | -1.308 |
| H8 | 0.000 | 1.367 | -2.162 |
| H9 | 0.000 | -1.367 | -2.162 |
| O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4445 | 1.4445 | 2.3574 | 2.3574 | 2.4220 | 2.4220 | 3.4611 | 3.4611 | C2 | 1.4445 | 2.3210 | 1.2543 | 3.5161 | 1.5442 | 2.3490 | 2.3289 | 3.4305 | C3 | 1.4445 | 2.3210 | 3.5161 | 1.2543 | 2.3490 | 1.5442 | 3.4305 | 2.3289 | O4 | 2.3574 | 1.2543 | 3.5161 | 4.6488 | 2.5414 | 3.5685 | 2.9471 | 4.6253 | O5 | 2.3574 | 3.5161 | 1.2543 | 4.6488 | 3.5685 | 2.5414 | 4.6253 | 2.9471 | C6 | 2.4220 | 1.5442 | 2.3490 | 2.5414 | 3.5685 | 1.3499 | 1.0989 | 2.2130 | C7 | 2.4220 | 2.3490 | 1.5442 | 3.5685 | 2.5414 | 1.3499 | 2.2130 | 1.0989 | H8 | 3.4611 | 2.3289 | 3.4305 | 2.9471 | 4.6253 | 1.0989 | 2.2130 | 2.7334 | H9 | 3.4611 | 3.4305 | 2.3289 | 4.6253 | 2.9471 | 2.2130 | 1.0989 | 2.7334 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | O4 | 121.575 | O1 | C2 | C6 | 108.218 | |
| O1 | C3 | O5 | 121.575 | O1 | C3 | C7 | 108.218 | |
| C2 | O1 | C3 | 106.911 | C2 | C6 | C7 | 108.326 | |
| C2 | C6 | H8 | 122.661 | C3 | C7 | C6 | 108.326 | |
| C3 | C7 | H9 | 122.661 | O4 | C2 | C6 | 130.207 | |
| O5 | C3 | C7 | 130.207 | C6 | C7 | H9 | 129.013 | |
| C7 | C6 | H8 | 129.013 |