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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 | -153.520865 |
| Energy at 298.15K | |
| HF Energy | -152.932703 |
| Nuclear repulsion energy | 75.643877 |
| 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 | 3170 | 3170 | 10.40 | |||
| 2 | A1 | 1577 | 1577 | 2.53 | |||
| 3 | A1 | 1330 | 1330 | 14.58 | |||
| 4 | A1 | 1192 | 1192 | 0.22 | |||
| 5 | A1 | 931 | 931 | 66.02 | |||
| 6 | A2 | 3250 | 3250 | 0.00 | |||
| 7 | A2 | 1195 | 1195 | 0.00 | |||
| 8 | A2 | 1076 | 1076 | 0.00 | |||
| 9 | B1 | 3266 | 3266 | 33.79 | |||
| 10 | B1 | 1206 | 1206 | 5.16 | |||
| 11 | B1 | 833 | 833 | 0.08 | |||
| 12 | B2 | 3160 | 3160 | 28.28 | |||
| 13 | B2 | 1536 | 1536 | 0.01 | |||
| 14 | B2 | 1188 | 1188 | 0.83 | |||
| 15 | B2 | 905 | 905 | 8.15 |
| A | B | C |
|---|---|---|
| 0.86992 | 0.74309 | 0.47771 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.847 |
| C2 | 0.000 | 0.733 | -0.369 |
| C3 | 0.000 | -0.733 | -0.369 |
| H4 | 0.917 | 1.261 | -0.587 |
| H5 | -0.917 | 1.261 | -0.587 |
| H6 | -0.917 | -1.261 | -0.587 |
| H7 | 0.917 | -1.261 | -0.587 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4190 | 1.4190 | 2.1181 | 2.1181 | 2.1181 | 2.1181 | C2 | 1.4190 | 1.4654 | 1.0805 | 1.0805 | 2.2055 | 2.2055 | C3 | 1.4190 | 1.4654 | 2.2055 | 2.2055 | 1.0805 | 1.0805 | H4 | 2.1181 | 1.0805 | 2.2055 | 1.8335 | 3.1186 | 2.5227 | H5 | 2.1181 | 1.0805 | 2.2055 | 1.8335 | 2.5227 | 3.1186 | H6 | 2.1181 | 2.2055 | 1.0805 | 3.1186 | 2.5227 | 1.8335 | H7 | 2.1181 | 2.2055 | 1.0805 | 2.5227 | 3.1186 | 1.8335 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 58.912 | O1 | C2 | H4 | 115.194 | |
| O1 | C2 | H5 | 115.194 | O1 | C3 | C2 | 58.912 | |
| O1 | C3 | H6 | 115.194 | O1 | C3 | H7 | 115.194 | |
| C2 | O1 | C3 | 62.175 | C2 | C3 | H6 | 119.291 | |
| C2 | C3 | H7 | 119.291 | C3 | C2 | H4 | 119.291 | |
| C3 | C2 | H5 | 119.291 | H4 | C2 | H5 | 116.078 | |
| H6 | C3 | H7 | 116.078 |