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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 | -153.353416 |
| Energy at 298.15K | |
| HF Energy | -152.864636 |
| Nuclear repulsion energy | 74.792048 |
| 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 | 3129 | 3009 | ||||
| 2 | A1 | 1580 | 1520 | ||||
| 3 | A1 | 1313 | 1262 | ||||
| 4 | A1 | 1173 | 1128 | ||||
| 5 | A1 | 902 | 867 | ||||
| 6 | A2 | 3206 | 3083 | ||||
| 7 | A2 | 1199 | 1153 | ||||
| 8 | A2 | 1053 | 1012 | ||||
| 9 | B1 | 3220 | 3097 | ||||
| 10 | B1 | 1174 | 1129 | ||||
| 11 | B1 | 831 | 799 | ||||
| 12 | B2 | 3121 | 3001 | ||||
| 13 | B2 | 1542 | 1482 | ||||
| 14 | B2 | 1154 | 1110 | ||||
| 15 | B2 | 850 | 817 |
| A | B | C |
|---|---|---|
| 0.84031 | 0.73538 | 0.46661 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.863 |
| C2 | 0.000 | 0.734 | -0.376 |
| C3 | 0.000 | -0.734 | -0.376 |
| H4 | 0.922 | 1.275 | -0.597 |
| H5 | -0.922 | 1.275 | -0.597 |
| H6 | -0.922 | -1.275 | -0.597 |
| H7 | 0.922 | -1.275 | -0.597 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4410 | 1.4410 | 2.1468 | 2.1468 | 2.1468 | 2.1468 | C2 | 1.4410 | 1.4687 | 1.0915 | 1.0915 | 2.2218 | 2.2218 | C3 | 1.4410 | 1.4687 | 2.2218 | 2.2218 | 1.0915 | 1.0915 | H4 | 2.1468 | 1.0915 | 2.2218 | 1.8444 | 3.1470 | 2.5499 | H5 | 2.1468 | 1.0915 | 2.2218 | 1.8444 | 2.5499 | 3.1470 | H6 | 2.1468 | 2.2218 | 1.0915 | 3.1470 | 2.5499 | 1.8444 | H7 | 2.1468 | 2.2218 | 1.0915 | 2.5499 | 3.1470 | 1.8444 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.361 | O1 | C2 | H4 | 115.233 | |
| O1 | C2 | H5 | 115.233 | O1 | C3 | C2 | 59.361 | |
| O1 | C3 | H6 | 115.233 | O1 | C3 | H7 | 115.233 | |
| C2 | O1 | C3 | 61.278 | C2 | C3 | H6 | 119.688 | |
| C2 | C3 | H7 | 119.688 | C3 | C2 | H4 | 119.688 | |
| C3 | C2 | H5 | 119.688 | H4 | C2 | H5 | 115.323 | |
| H6 | C3 | H7 | 115.323 |