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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 | -153.371320 |
| Energy at 298.15K | |
| HF Energy | -152.876828 |
| Nuclear repulsion energy | 75.005040 |
| 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 | 3184 | 3010 | 13.21 | |||
| 2 | A1 | 1592 | 1505 | 4.57 | |||
| 3 | A1 | 1325 | 1252 | 9.28 | |||
| 4 | A1 | 1195 | 1130 | 0.55 | |||
| 5 | A1 | 910 | 860 | 74.66 | |||
| 6 | A2 | 3265 | 3087 | 0.00 | |||
| 7 | A2 | 1207 | 1141 | 0.00 | |||
| 8 | A2 | 1069 | 1010 | 0.00 | |||
| 9 | B1 | 3279 | 3100 | 44.49 | |||
| 10 | B1 | 1186 | 1121 | 4.26 | |||
| 11 | B1 | 837 | 792 | 0.05 | |||
| 12 | B2 | 3176 | 3002 | 33.80 | |||
| 13 | B2 | 1553 | 1468 | 0.69 | |||
| 14 | B2 | 1189 | 1124 | 1.12 | |||
| 15 | B2 | 863 | 816 | 8.55 |
| A | B | C |
|---|---|---|
| 0.84635 | 0.73830 | 0.46882 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.860 |
| C2 | 0.000 | 0.734 | -0.377 |
| C3 | 0.000 | -0.734 | -0.377 |
| H4 | 0.918 | 1.270 | -0.590 |
| H5 | -0.918 | 1.270 | -0.590 |
| H6 | -0.918 | -1.270 | -0.590 |
| H7 | 0.918 | -1.270 | -0.590 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4383 | 1.4383 | 2.1352 | 2.1352 | 2.1352 | 2.1352 | C2 | 1.4383 | 1.4683 | 1.0841 | 1.0841 | 2.2145 | 2.2145 | C3 | 1.4383 | 1.4683 | 2.2145 | 2.2145 | 1.0841 | 1.0841 | H4 | 2.1352 | 1.0841 | 2.2145 | 1.8359 | 3.1337 | 2.5396 | H5 | 2.1352 | 1.0841 | 2.2145 | 1.8359 | 2.5396 | 3.1337 | H6 | 2.1352 | 2.2145 | 1.0841 | 3.1337 | 2.5396 | 1.8359 | H7 | 2.1352 | 2.2145 | 1.0841 | 2.5396 | 3.1337 | 1.8359 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.308 | O1 | C2 | H4 | 114.943 | |
| O1 | C2 | H5 | 114.943 | O1 | C3 | C2 | 59.308 | |
| O1 | C3 | H6 | 114.943 | O1 | C3 | H7 | 114.943 | |
| C2 | O1 | C3 | 61.384 | C2 | C3 | H6 | 119.611 | |
| C2 | C3 | H7 | 119.611 | C3 | C2 | H4 | 119.611 | |
| C3 | C2 | H5 | 119.611 | H4 | C2 | H5 | 115.722 | |
| H6 | C3 | H7 | 115.722 |