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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 | -154.755628 |
| Energy at 298.15K | -154.762331 |
| HF Energy | -154.126270 |
| Nuclear repulsion energy | 84.220723 |
| 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 | 3146 | 3006 | 24.26 | |||
| 2 | A1 | 3007 | 2874 | 56.55 | |||
| 3 | A1 | 1540 | 1472 | 1.80 | |||
| 4 | A1 | 1511 | 1444 | 0.01 | |||
| 5 | A1 | 1292 | 1235 | 7.42 | |||
| 6 | A1 | 979 | 935 | 32.57 | |||
| 7 | A1 | 422 | 404 | 2.36 | |||
| 8 | A2 | 3054 | 2918 | 0.00 | |||
| 9 | A2 | 1505 | 1438 | 0.00 | |||
| 10 | A2 | 1183 | 1130 | 0.00 | |||
| 11 | A2 | 204 | 195 | 0.00 | |||
| 12 | B1 | 3050 | 2914 | 125.39 | |||
| 13 | B1 | 1514 | 1447 | 11.06 | |||
| 14 | B1 | 1217 | 1162 | 8.89 | |||
| 15 | B1 | 256 | 245 | 5.41 | |||
| 16 | B2 | 3144 | 3004 | 31.64 | |||
| 17 | B2 | 2997 | 2864 | 47.66 | |||
| 18 | B2 | 1522 | 1454 | 11.49 | |||
| 19 | B2 | 1477 | 1411 | 5.26 | |||
| 20 | B2 | 1234 | 1179 | 116.07 | |||
| 21 | B2 | 1143 | 1092 | 22.94 |
| A | B | C |
|---|---|---|
| 1.29896 | 0.33996 | 0.29999 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.592 |
| C2 | 0.000 | 1.160 | -0.195 |
| C3 | 0.000 | -1.160 | -0.195 |
| H4 | 0.000 | 2.016 | 0.477 |
| H5 | 0.000 | -2.016 | 0.477 |
| H6 | 0.888 | 1.215 | -0.836 |
| H7 | -0.888 | 1.215 | -0.836 |
| H8 | -0.888 | -1.215 | -0.836 |
| H9 | 0.888 | -1.215 | -0.836 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4020 | 1.4020 | 2.0188 | 2.0188 | 2.0749 | 2.0749 | 2.0749 | 2.0749 | C2 | 1.4020 | 2.3206 | 1.0876 | 3.2461 | 1.0968 | 1.0968 | 2.6158 | 2.6158 | C3 | 1.4020 | 2.3206 | 3.2461 | 1.0876 | 2.6158 | 2.6158 | 1.0968 | 1.0968 | H4 | 2.0188 | 1.0876 | 3.2461 | 4.0310 | 1.7760 | 1.7760 | 3.5986 | 3.5986 | H5 | 2.0188 | 3.2461 | 1.0876 | 4.0310 | 3.5986 | 3.5986 | 1.7760 | 1.7760 | H6 | 2.0749 | 1.0968 | 2.6158 | 1.7760 | 3.5986 | 1.7763 | 3.0101 | 2.4302 | H7 | 2.0749 | 1.0968 | 2.6158 | 1.7760 | 3.5986 | 1.7763 | 2.4302 | 3.0101 | H8 | 2.0749 | 2.6158 | 1.0968 | 3.5986 | 1.7760 | 3.0101 | 2.4302 | 1.7763 | H9 | 2.0749 | 2.6158 | 1.0968 | 3.5986 | 1.7760 | 2.4302 | 3.0101 | 1.7763 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 107.694 | O1 | C2 | H6 | 111.687 | |
| O1 | C2 | H7 | 111.687 | O1 | C3 | H5 | 107.694 | |
| O1 | C3 | H8 | 111.687 | O1 | C3 | H9 | 111.687 | |
| C2 | O1 | C3 | 111.702 | H4 | C2 | H6 | 108.780 | |
| H4 | C2 | H7 | 108.780 | H5 | C3 | H8 | 108.780 | |
| H5 | C3 | H9 | 108.780 | H6 | C2 | H7 | 108.143 | |
| H8 | C3 | H9 | 108.143 |