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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 | -153.113325 |
| Energy at 298.15K | |
| HF Energy | -152.780774 |
| Nuclear repulsion energy | 72.841114 |
| 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 | 3141 | 3014 | 2.56 | |||
| 2 | A1 | 1569 | 1506 | 0.13 | |||
| 3 | A1 | 1264 | 1213 | 4.58 | |||
| 4 | A1 | 1159 | 1113 | 3.14 | |||
| 5 | A1 | 826 | 793 | 38.68 | |||
| 6 | A2 | 3218 | 3088 | 0.00 | |||
| 7 | A2 | 1216 | 1167 | 0.00 | |||
| 8 | A2 | 1018 | 976 | 0.00 | |||
| 9 | B1 | 3235 | 3104 | 42.20 | |||
| 10 | B1 | 1123 | 1077 | 2.50 | |||
| 11 | B1 | 845 | 811 | 0.05 | |||
| 12 | B2 | 3129 | 3002 | 17.80 | |||
| 13 | B2 | 1549 | 1487 | 0.03 | |||
| 14 | B2 | 1170 | 1123 | 7.74 | |||
| 15 | B2 | 757 | 726 | 1.80 |
| A | B | C |
|---|---|---|
| 0.77071 | 0.71938 | 0.43846 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.909 |
| C2 | 0.000 | 0.746 | -0.400 |
| C3 | 0.000 | -0.746 | -0.400 |
| H4 | 0.922 | 1.286 | -0.617 |
| H5 | -0.922 | 1.286 | -0.617 |
| H6 | -0.922 | -1.286 | -0.617 |
| H7 | 0.922 | -1.286 | -0.617 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.5061 | 1.5061 | 2.1979 | 2.1979 | 2.1979 | 2.1979 | C2 | 1.5061 | 1.4910 | 1.0907 | 1.0907 | 2.2414 | 2.2414 | C3 | 1.5061 | 1.4910 | 2.2414 | 2.2414 | 1.0907 | 1.0907 | H4 | 2.1979 | 1.0907 | 2.2414 | 1.8447 | 3.1648 | 2.5716 | H5 | 2.1979 | 1.0907 | 2.2414 | 1.8447 | 2.5716 | 3.1648 | H6 | 2.1979 | 2.2414 | 1.0907 | 3.1648 | 2.5716 | 1.8447 | H7 | 2.1979 | 2.2414 | 1.0907 | 2.5716 | 3.1648 | 1.8447 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 60.331 | O1 | C2 | H4 | 114.697 | |
| O1 | C2 | H5 | 114.697 | O1 | C3 | C2 | 60.331 | |
| O1 | C3 | H6 | 114.697 | O1 | C3 | H7 | 114.697 | |
| C2 | O1 | C3 | 59.338 | C2 | C3 | H6 | 119.695 | |
| C2 | C3 | H7 | 119.695 | C3 | C2 | H4 | 119.695 | |
| C3 | C2 | H5 | 119.695 | H4 | C2 | H5 | 115.484 | |
| H6 | C3 | H7 | 115.484 |