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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 | -230.538863 |
| Energy at 298.15K | -230.545970 |
| HF Energy | -229.795096 |
| Nuclear repulsion energy | 174.168987 |
| 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 | 3322 | 3104 | 6.66 | |||
| 2 | A1 | 3090 | 2888 | 8.78 | |||
| 3 | A1 | 1710 | 1598 | 0.18 | |||
| 4 | A1 | 1592 | 1488 | 0.19 | |||
| 5 | A1 | 1437 | 1343 | 7.47 | |||
| 6 | A1 | 1148 | 1072 | 1.19 | |||
| 7 | A1 | 1027 | 960 | 7.34 | |||
| 8 | A1 | 935 | 873 | 15.68 | |||
| 9 | A1 | 761 | 711 | 7.58 | |||
| 10 | A2 | 3128 | 2923 | 0.00 | |||
| 11 | A2 | 1253 | 1171 | 0.00 | |||
| 12 | A2 | 1093 | 1021 | 0.00 | |||
| 13 | A2 | 943 | 881 | 0.00 | |||
| 14 | A2 | 374 | 349 | 0.00 | |||
| 15 | B1 | 3131 | 2925 | 98.94 | |||
| 16 | B1 | 1200 | 1121 | 3.24 | |||
| 17 | B1 | 1063 | 993 | 17.89 | |||
| 18 | B1 | 687 | 642 | 28.60 | |||
| 19 | B1 | 68 | 63 | 8.19 | |||
| 20 | B2 | 3299 | 3082 | 1.49 | |||
| 21 | B2 | 3086 | 2883 | 128.61 | |||
| 22 | B2 | 1580 | 1477 | 6.01 | |||
| 23 | B2 | 1413 | 1320 | 0.98 | |||
| 24 | B2 | 1363 | 1273 | 0.35 | |||
| 25 | B2 | 1158 | 1082 | 100.77 | |||
| 26 | B2 | 959 | 896 | 0.63 | |||
| 27 | B2 | 816 | 762 | 2.26 |
| A | B | C |
|---|---|---|
| 0.26745 | 0.26434 | 0.13989 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 1.189 |
| C2 | 0.000 | 1.173 | 0.368 |
| C3 | 0.000 | 0.667 | -1.041 |
| C4 | 0.000 | -0.667 | -1.041 |
| C5 | 0.000 | -1.173 | 0.368 |
| H6 | 0.884 | 1.778 | 0.594 |
| H7 | -0.884 | 1.778 | 0.594 |
| H8 | -0.884 | -1.778 | 0.594 |
| H9 | 0.884 | -1.778 | 0.594 |
| H10 | 0.000 | 1.311 | -1.907 |
| H11 | 0.000 | -1.311 | -1.907 |
| O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4315 | 2.3282 | 2.3282 | 1.4315 | 2.0726 | 2.0726 | 2.0726 | 2.0726 | 3.3625 | 3.3625 | C2 | 1.4315 | 1.4974 | 2.3176 | 2.3452 | 1.0944 | 1.0944 | 3.0880 | 3.0880 | 2.2795 | 3.3682 | C3 | 2.3282 | 1.4974 | 1.3343 | 2.3176 | 2.1650 | 2.1650 | 3.0710 | 3.0710 | 1.0790 | 2.1593 | C4 | 2.3282 | 2.3176 | 1.3343 | 1.4974 | 3.0710 | 3.0710 | 2.1650 | 2.1650 | 2.1593 | 1.0790 | C5 | 1.4315 | 2.3452 | 2.3176 | 1.4974 | 3.0880 | 3.0880 | 1.0944 | 1.0944 | 3.3682 | 2.2795 | H6 | 2.0726 | 1.0944 | 2.1650 | 3.0710 | 3.0880 | 1.7672 | 3.9704 | 3.5554 | 2.6931 | 4.0712 | H7 | 2.0726 | 1.0944 | 2.1650 | 3.0710 | 3.0880 | 1.7672 | 3.5554 | 3.9704 | 2.6931 | 4.0712 | H8 | 2.0726 | 3.0880 | 3.0710 | 2.1650 | 1.0944 | 3.9704 | 3.5554 | 1.7672 | 4.0712 | 2.6931 | H9 | 2.0726 | 3.0880 | 3.0710 | 2.1650 | 1.0944 | 3.5554 | 3.9704 | 1.7672 | 4.0712 | 2.6931 | H10 | 3.3625 | 2.2795 | 1.0790 | 2.1593 | 3.3682 | 2.6931 | 2.6931 | 4.0712 | 4.0712 | 2.6219 | H11 | 3.3625 | 3.3682 | 2.1593 | 1.0790 | 2.2795 | 4.0712 | 4.0712 | 2.6931 | 2.6931 | 2.6219 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 105.274 | O1 | C2 | H6 | 109.554 | |
| O1 | C2 | H7 | 109.554 | O1 | C5 | C4 | 105.274 | |
| O1 | C5 | H8 | 109.554 | O1 | C5 | H9 | 109.554 | |
| C2 | O1 | C5 | 109.996 | C2 | C3 | C4 | 109.728 | |
| C2 | C3 | H10 | 123.639 | C3 | C2 | H6 | 112.372 | |
| C3 | C2 | H7 | 112.372 | C3 | C4 | C5 | 109.728 | |
| C3 | C4 | H11 | 126.632 | C4 | C3 | H10 | 126.632 | |
| C4 | C5 | H8 | 112.372 | C4 | C5 | H9 | 112.372 | |
| C5 | C4 | H11 | 123.639 | H6 | C2 | H7 | 107.678 | |
| H8 | C5 | H9 | 107.678 |