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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 | -375.830861 |
| Energy at 298.15K | -375.834016 |
| HF Energy | -375.092400 |
| Nuclear repulsion energy | 268.455477 |
| 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 | 3307 | 3135 | 0.49 | |||
| 2 | A1 | 1800 | 1706 | 21.76 | |||
| 3 | A1 | 1614 | 1530 | 2.13 | |||
| 4 | A1 | 1195 | 1133 | 49.05 | |||
| 5 | A1 | 1079 | 1023 | 110.35 | |||
| 6 | A1 | 801 | 760 | 2.48 | |||
| 7 | A1 | 619 | 587 | 0.04 | |||
| 8 | A1 | 383 | 363 | 5.83 | |||
| 9 | A2 | 969 | 919 | 0.00 | |||
| 10 | A2 | 752 | 713 | 0.00 | |||
| 11 | A2 | 282 | 268 | 0.00 | |||
| 12 | B1 | 864 | 819 | 96.90 | |||
| 13 | B1 | 628 | 595 | 0.07 | |||
| 14 | B1 | 164 | 156 | 0.42 | |||
| 15 | B2 | 3282 | 3111 | 0.69 | |||
| 16 | B2 | 1727 | 1637 | 246.07 | |||
| 17 | B2 | 1359 | 1288 | 7.27 | |||
| 18 | B2 | 987 | 935 | 58.99 | |||
| 19 | B2 | 828 | 785 | 143.13 | |||
| 20 | B2 | 692 | 656 | 62.87 | |||
| 21 | B2 | 539 | 511 | 11.42 |
| A | B | C |
|---|---|---|
| 0.22150 | 0.07747 | 0.05739 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 1.004 |
| C2 | 0.000 | 1.168 | 0.155 |
| C3 | 0.000 | -1.168 | 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 | 1.4440 | 1.4440 | 2.3424 | 2.3424 | 2.3750 | 2.3750 | 3.3987 | 3.3987 | C2 | 1.4440 | 2.3367 | 1.2239 | 3.5047 | 1.5131 | 2.3299 | 2.2787 | 3.3893 | C3 | 1.4440 | 2.3367 | 3.5047 | 1.2239 | 2.3299 | 1.5131 | 3.3893 | 2.2787 | O4 | 2.3424 | 1.2239 | 3.5047 | 4.6154 | 2.4894 | 3.5210 | 2.8834 | 4.5550 | O5 | 2.3424 | 3.5047 | 1.2239 | 4.6154 | 3.5210 | 2.4894 | 4.5550 | 2.8834 | C6 | 2.3750 | 1.5131 | 2.3299 | 2.4894 | 3.5210 | 1.3433 | 1.0797 | 2.1874 | C7 | 2.3750 | 2.3299 | 1.5131 | 3.5210 | 2.4894 | 1.3433 | 2.1874 | 1.0797 | H8 | 3.3987 | 2.2787 | 3.3893 | 2.8834 | 4.5550 | 1.0797 | 2.1874 | 2.6941 | H9 | 3.3987 | 3.3893 | 2.2787 | 4.5550 | 2.8834 | 2.1874 | 1.0797 | 2.6941 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | O4 | 122.583 | O1 | C2 | C6 | 106.833 | |
| O1 | C3 | O5 | 122.583 | O1 | C3 | C7 | 106.833 | |
| C2 | O1 | C3 | 108.009 | C2 | C6 | C7 | 109.162 | |
| C2 | C6 | H8 | 122.116 | C3 | C7 | C6 | 109.162 | |
| C3 | C7 | H9 | 122.116 | O4 | C2 | C6 | 130.584 | |
| O5 | C3 | C7 | 130.584 | C6 | C7 | H9 | 128.722 | |
| C7 | C6 | H8 | 128.722 |