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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 | -153.080804 |
| Energy at 298.15K | |
| HF Energy | -152.782646 |
| Nuclear repulsion energy | 73.397597 |
| 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 | 3211 | 3002 | 2.11 | |||
| 2 | A1 | 1603 | 1499 | 0.22 | |||
| 3 | A1 | 1303 | 1218 | 6.13 | |||
| 4 | A1 | 1192 | 1115 | 2.32 | |||
| 5 | A1 | 853 | 797 | 47.70 | |||
| 6 | A2 | 3288 | 3075 | 0.00 | |||
| 7 | A2 | 1243 | 1162 | 0.00 | |||
| 8 | A2 | 1047 | 979 | 0.00 | |||
| 9 | B1 | 3304 | 3090 | 40.08 | |||
| 10 | B1 | 1154 | 1080 | 3.19 | |||
| 11 | B1 | 863 | 807 | 0.08 | |||
| 12 | B2 | 3196 | 2988 | 17.97 | |||
| 13 | B2 | 1580 | 1478 | 0.04 | |||
| 14 | B2 | 1205 | 1127 | 7.65 | |||
| 15 | B2 | 794 | 743 | 2.70 |
| A | B | C |
|---|---|---|
| 0.78603 | 0.72740 | 0.44552 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.899 |
| C2 | 0.000 | 0.741 | -0.396 |
| C3 | 0.000 | -0.741 | -0.396 |
| H4 | 0.917 | 1.279 | -0.610 |
| H5 | -0.917 | 1.279 | -0.610 |
| H6 | -0.917 | -1.279 | -0.610 |
| H7 | 0.917 | -1.279 | -0.610 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4920 | 1.4920 | 2.1805 | 2.1805 | 2.1805 | 2.1805 | C2 | 1.4920 | 1.4826 | 1.0846 | 1.0846 | 2.2291 | 2.2291 | C3 | 1.4920 | 1.4826 | 2.2291 | 2.2291 | 1.0846 | 1.0846 | H4 | 2.1805 | 1.0846 | 2.2291 | 1.8346 | 3.1479 | 2.5581 | H5 | 2.1805 | 1.0846 | 2.2291 | 1.8346 | 2.5581 | 3.1479 | H6 | 2.1805 | 2.2291 | 1.0846 | 3.1479 | 2.5581 | 1.8346 | H7 | 2.1805 | 2.2291 | 1.0846 | 2.5581 | 3.1479 | 1.8346 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 60.208 | O1 | C2 | H4 | 114.692 | |
| O1 | C2 | H5 | 114.692 | O1 | C3 | C2 | 60.208 | |
| O1 | C3 | H6 | 114.692 | O1 | C3 | H7 | 114.692 | |
| C2 | O1 | C3 | 59.583 | C2 | C3 | H6 | 119.720 | |
| C2 | C3 | H7 | 119.720 | C3 | C2 | H4 | 119.720 | |
| C3 | C2 | H5 | 119.720 | H4 | C2 | H5 | 115.493 | |
| H6 | C3 | H7 | 115.493 |