| |
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 | -340.458741 |
| Energy at 298.15K | |
| HF Energy | -339.369642 |
| Nuclear repulsion energy | 229.562622 |
| 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 | 3378 | 3190 | 0.73 | |||
| 2 | A1 | 1943 | 1835 | 554.01 | |||
| 3 | A1 | 1662 | 1570 | 2.14 | |||
| 4 | A1 | 1213 | 1146 | 143.48 | |||
| 5 | A1 | 1133 | 1070 | 15.60 | |||
| 6 | A1 | 907 | 856 | 33.56 | |||
| 7 | A1 | 743 | 701 | 1.90 | |||
| 8 | A2 | 792 | 748 | 0.00 | |||
| 9 | A2 | 579 | 547 | 0.00 | |||
| 10 | B1 | 794 | 750 | 3.46 | |||
| 11 | B1 | 724 | 684 | 72.19 | |||
| 12 | B1 | 245 | 232 | 0.98 | |||
| 13 | B2 | 3351 | 3165 | 12.12 | |||
| 14 | B2 | 1379 | 1302 | 23.85 | |||
| 15 | B2 | 1117 | 1055 | 59.68 | |||
| 16 | B2 | 1067 | 1007 | 62.40 | |||
| 17 | B2 | 906 | 855 | 0.87 | |||
| 18 | B2 | 529 | 499 | 0.03 |
| A | B | C |
|---|---|---|
| 0.31201 | 0.14013 | 0.09670 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.781 |
| O2 | 0.000 | 0.000 | 1.971 |
| O3 | 0.000 | 1.109 | -0.022 |
| O4 | 0.000 | -1.109 | -0.022 |
| C5 | 0.000 | 0.667 | -1.325 |
| C6 | 0.000 | -0.667 | -1.325 |
| H7 | 0.000 | 1.410 | -2.101 |
| H8 | 0.000 | -1.410 | -2.101 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1902 | 1.3689 | 1.3689 | 2.2089 | 2.2089 | 3.2079 | 3.2079 | O2 | 1.1902 | 2.2804 | 2.2804 | 3.3628 | 3.3628 | 4.3089 | 4.3089 | O3 | 1.3689 | 2.2804 | 2.2182 | 1.3764 | 2.2030 | 2.1009 | 3.2660 | O4 | 1.3689 | 2.2804 | 2.2182 | 2.2030 | 1.3764 | 3.2660 | 2.1009 | C5 | 2.2089 | 3.3628 | 1.3764 | 2.2030 | 1.3339 | 1.0740 | 2.2167 | C6 | 2.2089 | 3.3628 | 2.2030 | 1.3764 | 1.3339 | 2.2167 | 1.0740 | H7 | 3.2079 | 4.3089 | 2.1009 | 3.2660 | 1.0740 | 2.2167 | 2.8191 | H8 | 3.2079 | 4.3089 | 3.2660 | 2.1009 | 2.2167 | 1.0740 | 2.8191 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.146 | C1 | O4 | C6 | 107.146 | |
| O2 | C1 | O3 | 125.884 | O2 | C1 | O4 | 125.884 | |
| O3 | C1 | O4 | 108.232 | O3 | C5 | C6 | 108.737 | |
| O3 | C5 | H7 | 117.515 | O4 | C6 | C5 | 108.737 | |
| O4 | C6 | H8 | 117.515 | C5 | C6 | H8 | 133.747 | |
| C6 | C5 | H7 | 133.747 |