| |
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 | -153.341558 |
| Energy at 298.15K | |
| HF Energy | -152.864417 |
| Nuclear repulsion energy | 74.722521 |
| 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 | 3128 | 2987 | ||||
| 2 | A1 | 1579 | 1508 | ||||
| 3 | A1 | 1311 | 1252 | ||||
| 4 | A1 | 1171 | 1118 | ||||
| 5 | A1 | 900 | 859 | ||||
| 6 | A2 | 3205 | 3060 | ||||
| 7 | A2 | 1198 | 1144 | ||||
| 8 | A2 | 1051 | 1003 | ||||
| 9 | B1 | 3220 | 3074 | ||||
| 10 | B1 | 1172 | 1119 | ||||
| 11 | B1 | 829 | 792 | ||||
| 12 | B2 | 3120 | 2979 | ||||
| 13 | B2 | 1541 | 1471 | ||||
| 14 | B2 | 1152 | 1100 | ||||
| 15 | B2 | 847 | 809 |
| A | B | C |
|---|---|---|
| 0.83853 | 0.73418 | 0.46563 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.864 |
| C2 | 0.000 | 0.735 | -0.377 |
| C3 | 0.000 | -0.735 | -0.377 |
| H4 | 0.922 | 1.276 | -0.597 |
| H5 | -0.922 | 1.276 | -0.597 |
| H6 | -0.922 | -1.276 | -0.597 |
| H7 | 0.922 | -1.276 | -0.597 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4427 | 1.4427 | 2.1484 | 2.1484 | 2.1484 | 2.1484 | C2 | 1.4427 | 1.4702 | 1.0917 | 1.0917 | 2.2233 | 2.2233 | C3 | 1.4427 | 1.4702 | 2.2233 | 2.2233 | 1.0917 | 1.0917 | H4 | 2.1484 | 1.0917 | 2.2233 | 1.8450 | 3.1487 | 2.5516 | H5 | 2.1484 | 1.0917 | 2.2233 | 1.8450 | 2.5516 | 3.1487 | H6 | 2.1484 | 2.2233 | 1.0917 | 3.1487 | 2.5516 | 1.8450 | H7 | 2.1484 | 2.2233 | 1.0917 | 2.5516 | 3.1487 | 1.8450 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.367 | O1 | C2 | H4 | 115.218 | |
| O1 | C2 | H5 | 115.218 | O1 | C3 | C2 | 59.367 | |
| O1 | C3 | H6 | 115.218 | O1 | C3 | H7 | 115.218 | |
| C2 | O1 | C3 | 61.266 | C2 | C3 | H6 | 119.685 | |
| C2 | C3 | H7 | 119.685 | C3 | C2 | H4 | 119.685 | |
| C3 | C2 | H5 | 119.685 | H4 | C2 | H5 | 115.338 | |
| H6 | C3 | H7 | 115.338 |
Electronic state