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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 | -230.520891 |
| Energy at 298.15K | -230.527941 |
| HF Energy | -229.802150 |
| Nuclear repulsion energy | 173.315017 |
| 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 | 3278 | 3123 | 5.35 | |||
| 2 | A1 | 3044 | 2899 | 11.05 | |||
| 3 | A1 | 1678 | 1599 | 0.16 | |||
| 4 | A1 | 1529 | 1456 | 0.62 | |||
| 5 | A1 | 1403 | 1337 | 7.15 | |||
| 6 | A1 | 1109 | 1056 | 1.80 | |||
| 7 | A1 | 1017 | 968 | 8.41 | |||
| 8 | A1 | 934 | 889 | 16.06 | |||
| 9 | A1 | 756 | 720 | 6.07 | |||
| 10 | A2 | 3081 | 2934 | 0.00 | |||
| 11 | A2 | 1235 | 1177 | 0.00 | |||
| 12 | A2 | 1060 | 1010 | 0.00 | |||
| 13 | A2 | 935 | 890 | 0.00 | |||
| 14 | A2 | 373 | 355 | 0.00 | |||
| 15 | B1 | 3082 | 2936 | 103.01 | |||
| 16 | B1 | 1182 | 1125 | 2.09 | |||
| 17 | B1 | 1030 | 981 | 17.75 | |||
| 18 | B1 | 675 | 643 | 29.97 | |||
| 19 | B1 | 52 | 50 | 6.32 | |||
| 20 | B2 | 3253 | 3099 | 1.42 | |||
| 21 | B2 | 3039 | 2894 | 142.90 | |||
| 22 | B2 | 1516 | 1444 | 3.17 | |||
| 23 | B2 | 1378 | 1313 | 1.46 | |||
| 24 | B2 | 1322 | 1260 | 0.08 | |||
| 25 | B2 | 1150 | 1095 | 106.36 | |||
| 26 | B2 | 938 | 893 | 0.03 | |||
| 27 | B2 | 806 | 768 | 1.79 |
| A | B | C |
|---|---|---|
| 0.26574 | 0.26116 | 0.13869 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 1.192 |
| C2 | 0.000 | 1.171 | 0.374 |
| C3 | 0.000 | 0.673 | -1.048 |
| C4 | 0.000 | -0.673 | -1.048 |
| C5 | 0.000 | -1.171 | 0.374 |
| H6 | 0.893 | 1.788 | 0.598 |
| H7 | -0.893 | 1.788 | 0.598 |
| H8 | -0.893 | -1.788 | 0.598 |
| H9 | 0.893 | -1.788 | 0.598 |
| H10 | 0.000 | 1.325 | -1.925 |
| H11 | 0.000 | -1.325 | -1.925 |
| O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4289 | 2.3390 | 2.3390 | 1.4289 | 2.0849 | 2.0849 | 2.0849 | 2.0849 | 3.3871 | 3.3871 | C2 | 1.4289 | 1.5067 | 2.3287 | 2.3427 | 1.1083 | 1.1083 | 3.0991 | 3.0991 | 2.3039 | 3.3938 | C3 | 2.3390 | 1.5067 | 1.3458 | 2.3287 | 2.1797 | 2.1797 | 3.0924 | 3.0924 | 1.0930 | 2.1821 | C4 | 2.3390 | 2.3287 | 1.3458 | 1.5067 | 3.0924 | 3.0924 | 2.1797 | 2.1797 | 2.1821 | 1.0930 | C5 | 1.4289 | 2.3427 | 2.3287 | 1.5067 | 3.0991 | 3.0991 | 1.1083 | 1.1083 | 3.3938 | 2.3039 | H6 | 2.0849 | 1.1083 | 2.1797 | 3.0924 | 3.0991 | 1.7868 | 3.9970 | 3.5753 | 2.7163 | 4.1055 | H7 | 2.0849 | 1.1083 | 2.1797 | 3.0924 | 3.0991 | 1.7868 | 3.5753 | 3.9970 | 2.7163 | 4.1055 | H8 | 2.0849 | 3.0991 | 3.0924 | 2.1797 | 1.1083 | 3.9970 | 3.5753 | 1.7868 | 4.1055 | 2.7163 | H9 | 2.0849 | 3.0991 | 3.0924 | 2.1797 | 1.1083 | 3.5753 | 3.9970 | 1.7868 | 4.1055 | 2.7163 | H10 | 3.3871 | 2.3039 | 1.0930 | 2.1821 | 3.3938 | 2.7163 | 2.7163 | 4.1055 | 4.1055 | 2.6505 | H11 | 3.3871 | 3.3938 | 2.1821 | 1.0930 | 2.3039 | 4.1055 | 4.1055 | 2.7163 | 2.7163 | 2.6505 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 105.617 | O1 | C2 | H6 | 109.872 | |
| O1 | C2 | H7 | 109.872 | O1 | C5 | C4 | 105.617 | |
| O1 | C5 | H8 | 109.872 | O1 | C5 | H9 | 109.872 | |
| C2 | O1 | C5 | 110.127 | C2 | C3 | C4 | 109.320 | |
| C2 | C3 | H10 | 124.032 | C3 | C2 | H6 | 112.025 | |
| C3 | C2 | H7 | 112.025 | C3 | C4 | C5 | 109.320 | |
| C3 | C4 | H11 | 126.648 | C4 | C3 | H10 | 126.648 | |
| C4 | C5 | H8 | 112.025 | C4 | C5 | H9 | 112.025 | |
| C5 | C4 | H11 | 124.032 | H6 | C2 | H7 | 107.435 | |
| H8 | C5 | H9 | 107.435 |