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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 | -230.515724 |
| Energy at 298.15K | -230.522820 |
| HF Energy | -229.794867 |
| Nuclear repulsion energy | 173.980395 |
| 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 | 3320 | 3109 | 6.81 | |||
| 2 | A1 | 3088 | 2892 | 8.93 | |||
| 3 | A1 | 1707 | 1598 | 0.17 | |||
| 4 | A1 | 1590 | 1489 | 0.16 | |||
| 5 | A1 | 1435 | 1344 | 7.65 | |||
| 6 | A1 | 1146 | 1073 | 1.17 | |||
| 7 | A1 | 1026 | 961 | 7.34 | |||
| 8 | A1 | 932 | 873 | 15.59 | |||
| 9 | A1 | 759 | 711 | 7.57 | |||
| 10 | A2 | 3125 | 2927 | 0.00 | |||
| 11 | A2 | 1250 | 1171 | 0.00 | |||
| 12 | A2 | 1092 | 1022 | 0.00 | |||
| 13 | A2 | 938 | 878 | 0.00 | |||
| 14 | A2 | 372 | 348 | 0.00 | |||
| 15 | B1 | 3128 | 2929 | 99.70 | |||
| 16 | B1 | 1197 | 1121 | 3.27 | |||
| 17 | B1 | 1062 | 994 | 17.89 | |||
| 18 | B1 | 684 | 641 | 28.67 | |||
| 19 | B1 | 66 | 62 | 8.21 | |||
| 20 | B2 | 3296 | 3087 | 1.54 | |||
| 21 | B2 | 3083 | 2887 | 128.91 | |||
| 22 | B2 | 1578 | 1478 | 6.24 | |||
| 23 | B2 | 1411 | 1321 | 0.98 | |||
| 24 | B2 | 1360 | 1274 | 0.33 | |||
| 25 | B2 | 1155 | 1081 | 100.65 | |||
| 26 | B2 | 958 | 897 | 0.71 | |||
| 27 | B2 | 814 | 762 | 2.29 |
| A | B | C |
|---|---|---|
| 0.26688 | 0.26375 | 0.13958 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 1.191 |
| C2 | 0.000 | 1.174 | 0.369 |
| C3 | 0.000 | 0.668 | -1.042 |
| C4 | 0.000 | -0.668 | -1.042 |
| C5 | 0.000 | -1.174 | 0.369 |
| H6 | 0.884 | 1.779 | 0.595 |
| H7 | -0.884 | 1.779 | 0.595 |
| H8 | -0.884 | -1.779 | 0.595 |
| H9 | 0.884 | -1.779 | 0.595 |
| H10 | 0.000 | 1.312 | -1.909 |
| H11 | 0.000 | -1.312 | -1.909 |
| O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4332 | 2.3309 | 2.3309 | 1.4332 | 2.0746 | 2.0746 | 2.0746 | 2.0746 | 3.3661 | 3.3661 | C2 | 1.4332 | 1.4990 | 2.3201 | 2.3477 | 1.0955 | 1.0955 | 3.0912 | 3.0912 | 2.2817 | 3.3717 | C3 | 2.3309 | 1.4990 | 1.3357 | 2.3201 | 2.1675 | 2.1675 | 3.0743 | 3.0743 | 1.0800 | 2.1616 | C4 | 2.3309 | 2.3201 | 1.3357 | 1.4990 | 3.0743 | 3.0743 | 2.1675 | 2.1675 | 2.1616 | 1.0800 | C5 | 1.4332 | 2.3477 | 2.3201 | 1.4990 | 3.0912 | 3.0912 | 1.0955 | 1.0955 | 3.3717 | 2.2817 | H6 | 2.0746 | 1.0955 | 2.1675 | 3.0743 | 3.0912 | 1.7690 | 3.9742 | 3.5588 | 2.6960 | 4.0755 | H7 | 2.0746 | 1.0955 | 2.1675 | 3.0743 | 3.0912 | 1.7690 | 3.5588 | 3.9742 | 2.6960 | 4.0755 | H8 | 2.0746 | 3.0912 | 3.0743 | 2.1675 | 1.0955 | 3.9742 | 3.5588 | 1.7690 | 4.0755 | 2.6960 | H9 | 2.0746 | 3.0912 | 3.0743 | 2.1675 | 1.0955 | 3.5588 | 3.9742 | 1.7690 | 4.0755 | 2.6960 | H10 | 3.3661 | 2.2817 | 1.0800 | 2.1616 | 3.3717 | 2.6960 | 2.6960 | 4.0755 | 4.0755 | 2.6248 | H11 | 3.3661 | 3.3717 | 2.1616 | 1.0800 | 2.2817 | 4.0755 | 4.0755 | 2.6960 | 2.6960 | 2.6248 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 105.278 | O1 | C2 | H6 | 109.533 | |
| O1 | C2 | H7 | 109.533 | O1 | C5 | C4 | 105.278 | |
| O1 | C5 | H8 | 109.533 | O1 | C5 | H9 | 109.533 | |
| C2 | O1 | C5 | 109.985 | C2 | C3 | C4 | 109.729 | |
| C2 | C3 | H10 | 123.627 | C3 | C2 | H6 | 112.388 | |
| C3 | C2 | H7 | 112.388 | C3 | C4 | C5 | 109.729 | |
| C3 | C4 | H11 | 126.644 | C4 | C3 | H10 | 126.644 | |
| C4 | C5 | H8 | 112.388 | C4 | C5 | H9 | 112.388 | |
| C5 | C4 | H11 | 123.627 | H6 | C2 | H7 | 107.681 | |
| H8 | C5 | H9 | 107.681 |