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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 | -154.599987 |
| Energy at 298.15K | -154.606691 |
| HF Energy | -154.072717 |
| Nuclear repulsion energy | 83.774818 |
| 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 | 3195 | 3030 | ||||
| 2 | A1 | 3043 | 2886 | ||||
| 3 | A1 | 1570 | 1489 | ||||
| 4 | A1 | 1532 | 1454 | ||||
| 5 | A1 | 1293 | 1226 | ||||
| 6 | A1 | 964 | 915 | ||||
| 7 | A1 | 424 | 402 | ||||
| 8 | A2 | 3097 | 2938 | ||||
| 9 | A2 | 1533 | 1454 | ||||
| 10 | A2 | 1182 | 1121 | ||||
| 11 | A2 | 211 | 200 | ||||
| 12 | B1 | 3094 | 2935 | ||||
| 13 | B1 | 1544 | 1464 | ||||
| 14 | B1 | 1220 | 1157 | ||||
| 15 | B1 | 260 | 247 | ||||
| 16 | B2 | 3193 | 3028 | ||||
| 17 | B2 | 3032 | 2876 | ||||
| 18 | B2 | 1553 | 1473 | ||||
| 19 | B2 | 1496 | 1419 | ||||
| 20 | B2 | 1224 | 1161 | ||||
| 21 | B2 | 1140 | 1082 |
| A | B | C |
|---|---|---|
| 1.28360 | 0.33618 | 0.29633 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.602 |
| C2 | 0.000 | 1.168 | -0.200 |
| C3 | 0.000 | -1.168 | -0.200 |
| H4 | 0.000 | 2.021 | 0.477 |
| H5 | 0.000 | -2.021 | 0.477 |
| H6 | 0.890 | 1.217 | -0.841 |
| H7 | -0.890 | 1.217 | -0.841 |
| H8 | -0.890 | -1.217 | -0.841 |
| H9 | 0.890 | -1.217 | -0.841 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4170 | 1.4170 | 2.0247 | 2.0247 | 2.0865 | 2.0865 | 2.0865 | 2.0865 | C2 | 1.4170 | 2.3364 | 1.0890 | 3.2602 | 1.0978 | 1.0978 | 2.6248 | 2.6248 | C3 | 1.4170 | 2.3364 | 3.2602 | 1.0890 | 2.6248 | 2.6248 | 1.0978 | 1.0978 | H4 | 2.0247 | 1.0890 | 3.2602 | 4.0418 | 1.7823 | 1.7823 | 3.6070 | 3.6070 | H5 | 2.0247 | 3.2602 | 1.0890 | 4.0418 | 3.6070 | 3.6070 | 1.7823 | 1.7823 | H6 | 2.0865 | 1.0978 | 2.6248 | 1.7823 | 3.6070 | 1.7805 | 3.0149 | 2.4330 | H7 | 2.0865 | 1.0978 | 2.6248 | 1.7823 | 3.6070 | 1.7805 | 2.4330 | 3.0149 | H8 | 2.0865 | 2.6248 | 1.0978 | 3.6070 | 1.7823 | 3.0149 | 2.4330 | 1.7805 | H9 | 2.0865 | 2.6248 | 1.0978 | 3.6070 | 1.7823 | 2.4330 | 3.0149 | 1.7805 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 107.069 | O1 | C2 | H6 | 111.503 | |
| O1 | C2 | H7 | 111.503 | O1 | C3 | H5 | 107.069 | |
| O1 | C3 | H8 | 111.503 | O1 | C3 | H9 | 111.503 | |
| C2 | O1 | C3 | 111.062 | H4 | C2 | H6 | 109.176 | |
| H4 | C2 | H7 | 109.176 | H5 | C3 | H8 | 109.176 | |
| H5 | C3 | H9 | 109.176 | H6 | C2 | H7 | 108.368 | |
| H8 | C3 | H9 | 108.368 |
Electronic state