| |
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 | -154.549083 |
| Energy at 298.15K | -154.555785 |
| HF Energy | -154.062618 |
| Nuclear repulsion energy | 83.576132 |
| 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 | 3151 | 3032 | ||||
| 2 | A1 | 3004 | 2890 | ||||
| 3 | A1 | 1560 | 1501 | ||||
| 4 | A1 | 1525 | 1467 | ||||
| 5 | A1 | 1288 | 1239 | ||||
| 6 | A1 | 962 | 926 | ||||
| 7 | A1 | 427 | 410 | ||||
| 8 | A2 | 3052 | 2937 | ||||
| 9 | A2 | 1524 | 1467 | ||||
| 10 | A2 | 1177 | 1133 | ||||
| 11 | A2 | 215 | 207 | ||||
| 12 | B1 | 3049 | 2933 | ||||
| 13 | B1 | 1535 | 1477 | ||||
| 14 | B1 | 1215 | 1169 | ||||
| 15 | B1 | 262 | 252 | ||||
| 16 | B2 | 3150 | 3030 | ||||
| 17 | B2 | 2993 | 2879 | ||||
| 18 | B2 | 1543 | 1485 | ||||
| 19 | B2 | 1490 | 1434 | ||||
| 20 | B2 | 1223 | 1176 | ||||
| 21 | B2 | 1137 | 1094 |
| A | B | C |
|---|---|---|
| 1.27789 | 0.33479 | 0.29536 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.601 |
| C2 | 0.000 | 1.170 | -0.200 |
| C3 | 0.000 | -1.170 | -0.200 |
| H4 | 0.000 | 2.025 | 0.484 |
| H5 | 0.000 | -2.025 | 0.484 |
| H6 | 0.896 | 1.219 | -0.843 |
| H7 | -0.896 | 1.219 | -0.843 |
| H8 | -0.896 | -1.219 | -0.843 |
| H9 | 0.896 | -1.219 | -0.843 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4182 | 1.4182 | 2.0285 | 2.0285 | 2.0917 | 2.0917 | 2.0917 | 2.0917 | C2 | 1.4182 | 2.3402 | 1.0949 | 3.2676 | 1.1039 | 1.1039 | 2.6315 | 2.6315 | C3 | 1.4182 | 2.3402 | 3.2676 | 1.0949 | 2.6315 | 2.6315 | 1.1039 | 1.1039 | H4 | 2.0285 | 1.0949 | 3.2676 | 4.0503 | 1.7926 | 1.7926 | 3.6179 | 3.6179 | H5 | 2.0285 | 3.2676 | 1.0949 | 4.0503 | 3.6179 | 3.6179 | 1.7926 | 1.7926 | H6 | 2.0917 | 1.1039 | 2.6315 | 1.7926 | 3.6179 | 1.7914 | 3.0256 | 2.4383 | H7 | 2.0917 | 1.1039 | 2.6315 | 1.7926 | 3.6179 | 1.7914 | 2.4383 | 3.0256 | H8 | 2.0917 | 2.6315 | 1.1039 | 3.6179 | 1.7926 | 3.0256 | 2.4383 | 1.7914 | H9 | 2.0917 | 2.6315 | 1.1039 | 3.6179 | 1.7926 | 2.4383 | 3.0256 | 1.7914 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.940 | O1 | C2 | H6 | 111.464 | |
| O1 | C2 | H7 | 111.464 | O1 | C3 | H5 | 106.940 | |
| O1 | C3 | H8 | 111.464 | O1 | C3 | H9 | 111.464 | |
| C2 | O1 | C3 | 111.193 | H4 | C2 | H6 | 109.229 | |
| H4 | C2 | H7 | 109.229 | H5 | C3 | H8 | 109.229 | |
| H5 | C3 | H9 | 109.229 | H6 | C2 | H7 | 108.471 | |
| H8 | C3 | H9 | 108.471 |
Electronic state