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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 | -375.835703 |
| Energy at 298.15K | |
| HF Energy | -375.094322 |
| Nuclear repulsion energy | 268.897407 |
| 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 | 3263 | 3163 | 0.20 | |||
| 2 | A1 | 1854 | 1797 | 31.38 | |||
| 3 | A1 | 1632 | 1581 | 0.85 | |||
| 4 | A1 | 1194 | 1158 | 65.03 | |||
| 5 | A1 | 1082 | 1049 | 90.37 | |||
| 6 | A1 | 802 | 777 | 1.81 | |||
| 7 | A1 | 625 | 606 | 0.07 | |||
| 8 | A1 | 384 | 373 | 7.96 | |||
| 9 | A2 | 967 | 937 | 0.00 | |||
| 10 | A2 | 744 | 721 | 0.00 | |||
| 11 | A2 | 281 | 272 | 0.00 | |||
| 12 | B1 | 857 | 831 | 100.34 | |||
| 13 | B1 | 625 | 606 | 0.54 | |||
| 14 | B1 | 163 | 158 | 0.58 | |||
| 15 | B2 | 3239 | 3139 | 0.61 | |||
| 16 | B2 | 1774 | 1720 | 347.08 | |||
| 17 | B2 | 1349 | 1307 | 6.13 | |||
| 18 | B2 | 1007 | 976 | 89.43 | |||
| 19 | B2 | 860 | 833 | 122.73 | |||
| 20 | B2 | 705 | 683 | 38.67 | |||
| 21 | B2 | 540 | 523 | 6.31 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.999 |
| C2 | 0.000 | 1.166 | 0.158 |
| C3 | 0.000 | -1.166 | 0.158 |
| O4 | 0.000 | 2.299 | 0.606 |
| O5 | 0.000 | -2.299 | 0.606 |
| C6 | 0.000 | 0.671 | -1.278 |
| C7 | 0.000 | -0.671 | -1.278 |
| H8 | 0.000 | 1.352 | -2.120 |
| H9 | 0.000 | -1.352 | -2.120 |
| O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4377 | 1.4377 | 2.3324 | 2.3324 | 2.3740 | 2.3740 | 3.3994 | 3.3994 | C2 | 1.4377 | 2.3327 | 1.2178 | 3.4941 | 1.5194 | 2.3326 | 2.2860 | 3.3961 | C3 | 1.4377 | 2.3327 | 3.4941 | 1.2178 | 2.3326 | 1.5194 | 3.3961 | 2.2860 | O4 | 2.3324 | 1.2178 | 3.4941 | 4.5981 | 2.4895 | 3.5174 | 2.8855 | 4.5563 | O5 | 2.3324 | 3.4941 | 1.2178 | 4.5981 | 3.5174 | 2.4895 | 4.5563 | 2.8855 | C6 | 2.3740 | 1.5194 | 2.3326 | 2.4895 | 3.5174 | 1.3429 | 1.0826 | 2.1917 | C7 | 2.3740 | 2.3326 | 1.5194 | 3.5174 | 2.4895 | 1.3429 | 2.1917 | 1.0826 | H8 | 3.3994 | 2.2860 | 3.3961 | 2.8855 | 4.5563 | 1.0826 | 2.1917 | 2.7041 | H9 | 3.3994 | 3.3961 | 2.2860 | 4.5563 | 2.8855 | 2.1917 | 1.0826 | 2.7041 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | O4 | 122.675 | O1 | C2 | C6 | 106.769 | |
| O1 | C3 | O5 | 122.675 | O1 | C3 | C7 | 106.769 | |
| C2 | O1 | C3 | 108.443 | C2 | C6 | C7 | 109.009 | |
| C2 | C6 | H8 | 122.040 | C3 | C7 | C6 | 109.009 | |
| C3 | C7 | H9 | 122.040 | O4 | C2 | C6 | 130.556 | |
| O5 | C3 | C7 | 130.556 | C6 | C7 | H9 | 128.951 | |
| C7 | C6 | H8 | 128.951 |