| |
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 | -375.818722 |
| Energy at 298.15K | -375.821875 |
| HF Energy | -375.092309 |
| Nuclear repulsion energy | 268.420237 |
| 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 | 3306 | 3145 | 0.48 | |||
| 2 | A1 | 1799 | 1712 | 21.81 | |||
| 3 | A1 | 1613 | 1535 | 2.12 | |||
| 4 | A1 | 1195 | 1137 | 48.92 | |||
| 5 | A1 | 1079 | 1026 | 110.48 | |||
| 6 | A1 | 801 | 762 | 2.49 | |||
| 7 | A1 | 619 | 589 | 0.04 | |||
| 8 | A1 | 383 | 364 | 5.84 | |||
| 9 | A2 | 968 | 921 | 0.00 | |||
| 10 | A2 | 752 | 715 | 0.00 | |||
| 11 | A2 | 282 | 268 | 0.00 | |||
| 12 | B1 | 863 | 821 | 96.98 | |||
| 13 | B1 | 628 | 597 | 0.07 | |||
| 14 | B1 | 164 | 156 | 0.42 | |||
| 15 | B2 | 3282 | 3122 | 0.67 | |||
| 16 | B2 | 1727 | 1643 | 246.28 | |||
| 17 | B2 | 1359 | 1293 | 7.27 | |||
| 18 | B2 | 986 | 938 | 58.68 | |||
| 19 | B2 | 827 | 787 | 143.05 | |||
| 20 | B2 | 691 | 658 | 63.25 | |||
| 21 | B2 | 539 | 513 | 11.53 |
| A | B | C |
|---|---|---|
| 0.22144 | 0.07745 | 0.05738 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 1.004 |
| C2 | 0.000 | 1.169 | 0.155 |
| C3 | 0.000 | -1.169 | 0.155 |
| O4 | 0.000 | 2.308 | 0.602 |
| O5 | 0.000 | -2.308 | 0.602 |
| C6 | 0.000 | 0.672 | -1.274 |
| C7 | 0.000 | -0.672 | -1.274 |
| H8 | 0.000 | 1.347 | -2.117 |
| H9 | 0.000 | -1.347 | -2.117 |
| O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4443 | 1.4443 | 2.3427 | 2.3427 | 2.3754 | 2.3754 | 3.3992 | 3.3992 | C2 | 1.4443 | 2.3370 | 1.2240 | 3.5051 | 1.5133 | 2.3302 | 2.2789 | 3.3898 | C3 | 1.4443 | 2.3370 | 3.5051 | 1.2240 | 2.3302 | 1.5133 | 3.3898 | 2.2789 | O4 | 2.3427 | 1.2240 | 3.5051 | 4.6160 | 2.4897 | 3.5214 | 2.8836 | 4.5556 | O5 | 2.3427 | 3.5051 | 1.2240 | 4.6160 | 3.5214 | 2.4897 | 4.5556 | 2.8836 | C6 | 2.3754 | 1.5133 | 2.3302 | 2.4897 | 3.5214 | 1.3435 | 1.0798 | 2.1877 | C7 | 2.3754 | 2.3302 | 1.5133 | 3.5214 | 2.4897 | 1.3435 | 2.1877 | 1.0798 | H8 | 3.3992 | 2.2789 | 3.3898 | 2.8836 | 4.5556 | 1.0798 | 2.1877 | 2.6945 | H9 | 3.3992 | 3.3898 | 2.2789 | 4.5556 | 2.8836 | 2.1877 | 1.0798 | 2.6945 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | O4 | 122.583 | O1 | C2 | C6 | 106.835 | |
| O1 | C3 | O5 | 122.583 | O1 | C3 | C7 | 106.835 | |
| C2 | O1 | C3 | 108.004 | C2 | C6 | C7 | 109.163 | |
| C2 | C6 | H8 | 122.112 | C3 | C7 | C6 | 109.163 | |
| C3 | C7 | H9 | 122.112 | O4 | C2 | C6 | 130.582 | |
| O5 | C3 | C7 | 130.582 | C6 | C7 | H9 | 128.725 | |
| C7 | C6 | H8 | 128.725 |