| |
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 | -153.328505 |
| Energy at 298.15K | |
| HF Energy | -152.865245 |
| Nuclear repulsion energy | 74.981120 |
| 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 | 3142 | 2992 | 10.10 | |||
| 2 | A1 | 1591 | 1515 | 3.11 | |||
| 3 | A1 | 1328 | 1265 | 9.49 | |||
| 4 | A1 | 1191 | 1134 | 0.15 | |||
| 5 | A1 | 920 | 876 | 58.90 | |||
| 6 | A2 | 3215 | 3062 | 0.00 | |||
| 7 | A2 | 1206 | 1149 | 0.00 | |||
| 8 | A2 | 1063 | 1012 | 0.00 | |||
| 9 | B1 | 3229 | 3075 | 54.93 | |||
| 10 | B1 | 1186 | 1130 | 2.86 | |||
| 11 | B1 | 836 | 796 | 0.04 | |||
| 12 | B2 | 3133 | 2983 | 34.91 | |||
| 13 | B2 | 1548 | 1474 | 0.83 | |||
| 14 | B2 | 1169 | 1114 | 2.39 | |||
| 15 | B2 | 877 | 835 | 10.39 |
| A | B | C |
|---|---|---|
| 0.84831 | 0.73604 | 0.46915 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.859 |
| C2 | 0.000 | 0.734 | -0.374 |
| C3 | 0.000 | -0.734 | -0.374 |
| H4 | 0.921 | 1.274 | -0.594 |
| H5 | -0.921 | 1.274 | -0.594 |
| H6 | -0.921 | -1.274 | -0.594 |
| H7 | 0.921 | -1.274 | -0.594 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4349 | 1.4349 | 2.1410 | 2.1410 | 2.1410 | 2.1410 | C2 | 1.4349 | 1.4682 | 1.0905 | 1.0905 | 2.2207 | 2.2207 | C3 | 1.4349 | 1.4682 | 2.2207 | 2.2207 | 1.0905 | 1.0905 | H4 | 2.1410 | 1.0905 | 2.2207 | 1.8426 | 3.1451 | 2.5489 | H5 | 2.1410 | 1.0905 | 2.2207 | 1.8426 | 2.5489 | 3.1451 | H6 | 2.1410 | 2.2207 | 1.0905 | 3.1451 | 2.5489 | 1.8426 | H7 | 2.1410 | 2.2207 | 1.0905 | 2.5489 | 3.1451 | 1.8426 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.228 | O1 | C2 | H4 | 115.271 | |
| O1 | C2 | H5 | 115.271 | O1 | C3 | C2 | 59.228 | |
| O1 | C3 | H6 | 115.271 | O1 | C3 | H7 | 115.271 | |
| C2 | O1 | C3 | 61.545 | C2 | C3 | H6 | 119.702 | |
| C2 | C3 | H7 | 119.702 | C3 | C2 | H4 | 119.702 | |
| C3 | C2 | H5 | 119.702 | H4 | C2 | H5 | 115.311 | |
| H6 | C3 | H7 | 115.311 |
Electronic state