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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 | -152.337103 |
| Energy at 298.15K | |
| HF Energy | -151.996024 |
| Nuclear repulsion energy | 72.195328 |
| 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 | 3122 | 3028 | ||||
| 2 | A1 | 1579 | 1531 | ||||
| 3 | A1 | 1200 | 1163 | ||||
| 4 | A1 | 1113 | 1080 | ||||
| 5 | A1 | 786 | 762 | ||||
| 6 | A2 | 3197 | 3101 | ||||
| 7 | A2 | 1201 | 1165 | ||||
| 8 | A2 | 991 | 961 | ||||
| 9 | B1 | 3216 | 3119 | ||||
| 10 | B1 | 1101 | 1068 | ||||
| 11 | B1 | 843 | 818 | ||||
| 12 | B2 | 3111 | 3017 | ||||
| 13 | B2 | 1564 | 1517 | ||||
| 14 | B2 | 1124 | 1090 | ||||
| 15 | B2 | 732 | 710 |
| A | B | C |
|---|---|---|
| 0.74588 | 0.71570 | 0.42914 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.926 |
| C2 | 0.000 | 0.750 | -0.406 |
| C3 | 0.000 | -0.750 | -0.406 |
| H4 | 0.923 | 1.280 | -0.636 |
| H5 | -0.923 | 1.280 | -0.636 |
| H6 | -0.923 | -1.280 | -0.636 |
| H7 | 0.923 | -1.280 | -0.636 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.5290 | 1.5290 | 2.2206 | 2.2206 | 2.2206 | 2.2206 | C2 | 1.5290 | 1.5007 | 1.0889 | 1.0889 | 2.2422 | 2.2422 | C3 | 1.5290 | 1.5007 | 2.2422 | 2.2422 | 1.0889 | 1.0889 | H4 | 2.2206 | 1.0889 | 2.2422 | 1.8465 | 3.1564 | 2.5600 | H5 | 2.2206 | 1.0889 | 2.2422 | 1.8465 | 2.5600 | 3.1564 | H6 | 2.2206 | 2.2422 | 1.0889 | 3.1564 | 2.5600 | 1.8465 | H7 | 2.2206 | 2.2422 | 1.0889 | 2.5600 | 3.1564 | 1.8465 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 60.610 | O1 | C2 | H4 | 115.004 | |
| O1 | C2 | H5 | 115.004 | O1 | C3 | C2 | 60.610 | |
| O1 | C3 | H6 | 115.004 | O1 | C3 | H7 | 115.004 | |
| C2 | O1 | C3 | 58.781 | C2 | C3 | H6 | 119.103 | |
| C2 | C3 | H7 | 119.103 | C3 | C2 | H4 | 119.103 | |
| C3 | C2 | H5 | 119.103 | H4 | C2 | H5 | 115.956 | |
| H6 | C3 | H7 | 115.956 |