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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 | -340.133826 |
| Energy at 298.15K | |
| HF Energy | -339.364121 |
| Nuclear repulsion energy | 231.124885 |
| 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 | 3460 | 3197 | 0.34 | |||
| 2 | A1 | 2056 | 1899 | 768.39 | |||
| 3 | A1 | 1794 | 1658 | 3.40 | |||
| 4 | A1 | 1269 | 1173 | 204.37 | |||
| 5 | A1 | 1181 | 1091 | 5.50 | |||
| 6 | A1 | 974 | 900 | 26.69 | |||
| 7 | A1 | 781 | 721 | 4.43 | |||
| 8 | A2 | 903 | 834 | 0.00 | |||
| 9 | A2 | 601 | 555 | 0.00 | |||
| 10 | B1 | 853 | 788 | 8.50 | |||
| 11 | B1 | 785 | 726 | 87.78 | |||
| 12 | B1 | 246 | 228 | 1.23 | |||
| 13 | B2 | 3431 | 3171 | 13.07 | |||
| 14 | B2 | 1457 | 1346 | 68.61 | |||
| 15 | B2 | 1184 | 1094 | 124.68 | |||
| 16 | B2 | 1143 | 1056 | 6.09 | |||
| 17 | B2 | 953 | 881 | 2.65 | |||
| 18 | B2 | 562 | 519 | 0.05 |
| A | B | C |
|---|---|---|
| 0.31756 | 0.14187 | 0.09806 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.776 |
| O2 | 0.000 | 0.000 | 1.955 |
| O3 | 0.000 | 1.098 | -0.016 |
| O4 | 0.000 | -1.098 | -0.016 |
| C5 | 0.000 | 0.663 | -1.319 |
| C6 | 0.000 | -0.663 | -1.319 |
| H7 | 0.000 | 1.405 | -2.101 |
| H8 | 0.000 | -1.405 | -2.101 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1790 | 1.3535 | 1.3535 | 2.1975 | 2.1975 | 3.2017 | 3.2017 | O2 | 1.1790 | 2.2558 | 2.2558 | 3.3406 | 3.3406 | 4.2924 | 4.2924 | O3 | 1.3535 | 2.2558 | 2.1956 | 1.3740 | 2.1909 | 2.1079 | 3.2575 | O4 | 1.3535 | 2.2558 | 2.1956 | 2.1909 | 1.3740 | 3.2575 | 2.1079 | C5 | 2.1975 | 3.3406 | 1.3740 | 2.1909 | 1.3263 | 1.0777 | 2.2107 | C6 | 2.1975 | 3.3406 | 2.1909 | 1.3740 | 1.3263 | 2.2107 | 1.0777 | H7 | 3.2017 | 4.2924 | 2.1079 | 3.2575 | 1.0777 | 2.2107 | 2.8093 | H8 | 3.2017 | 4.2924 | 3.2575 | 2.1079 | 2.2107 | 1.0777 | 2.8093 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.354 | C1 | O4 | C6 | 107.354 | |
| O2 | C1 | O3 | 125.796 | O2 | C1 | O4 | 125.796 | |
| O3 | C1 | O4 | 108.408 | O3 | C5 | C6 | 108.442 | |
| O3 | C5 | H7 | 118.082 | O4 | C6 | C5 | 108.442 | |
| O4 | C6 | H8 | 118.082 | C5 | C6 | H8 | 133.475 | |
| C6 | C5 | H7 | 133.475 |