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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 | -340.419038 |
| Energy at 298.15K | |
| HF Energy | -339.482416 |
| Nuclear repulsion energy | 232.800226 |
| 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 | 3467 | 3467 | 0.61 | |||
| 2 | A1 | 2039 | 2039 | 822.69 | |||
| 3 | A1 | 1798 | 1798 | 5.11 | |||
| 4 | A1 | 1281 | 1281 | 202.64 | |||
| 5 | A1 | 1200 | 1200 | 20.43 | |||
| 6 | A1 | 985 | 985 | 28.43 | |||
| 7 | A1 | 789 | 789 | 5.08 | |||
| 8 | A2 | 934 | 934 | 0.00 | |||
| 9 | A2 | 612 | 612 | 0.00 | |||
| 10 | B1 | 864 | 864 | 5.10 | |||
| 11 | B1 | 800 | 800 | 95.51 | |||
| 12 | B1 | 248 | 248 | 0.61 | |||
| 13 | B2 | 3438 | 3438 | 14.24 | |||
| 14 | B2 | 1470 | 1470 | 51.26 | |||
| 15 | B2 | 1195 | 1195 | 133.08 | |||
| 16 | B2 | 1150 | 1150 | 1.71 | |||
| 17 | B2 | 958 | 958 | 2.89 | |||
| 18 | B2 | 568 | 568 | 0.05 |
| A | B | C |
|---|---|---|
| 0.32385 | 0.14343 | 0.09940 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.772 |
| O2 | 0.000 | 0.000 | 1.944 |
| O3 | 0.000 | 1.088 | -0.016 |
| O4 | 0.000 | -1.088 | -0.016 |
| C5 | 0.000 | 0.656 | -1.313 |
| C6 | 0.000 | -0.656 | -1.313 |
| H7 | 0.000 | 1.388 | -2.084 |
| H8 | 0.000 | -1.388 | -2.084 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1714 | 1.3434 | 1.3434 | 2.1860 | 2.1860 | 3.1757 | 3.1757 | O2 | 1.1714 | 2.2412 | 2.2412 | 3.3221 | 3.3221 | 4.2602 | 4.2602 | O3 | 1.3434 | 2.2412 | 2.1758 | 1.3675 | 2.1731 | 2.0900 | 3.2259 | O4 | 1.3434 | 2.2412 | 2.1758 | 2.1731 | 1.3675 | 3.2259 | 2.0900 | C5 | 2.1860 | 3.3221 | 1.3675 | 2.1731 | 1.3110 | 1.0632 | 2.1837 | C6 | 2.1860 | 3.3221 | 2.1731 | 1.3675 | 1.3110 | 2.1837 | 1.0632 | H7 | 3.1757 | 4.2602 | 2.0900 | 3.2259 | 1.0632 | 2.1837 | 2.7751 | H8 | 3.1757 | 4.2602 | 3.2259 | 2.0900 | 2.1837 | 1.0632 | 2.7751 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.488 | C1 | O4 | C6 | 107.488 | |
| O2 | C1 | O3 | 125.921 | O2 | C1 | O4 | 125.921 | |
| O3 | C1 | O4 | 108.158 | O3 | C5 | C6 | 108.433 | |
| O3 | C5 | H7 | 118.058 | O4 | C6 | C5 | 108.433 | |
| O4 | C6 | H8 | 118.058 | C5 | C6 | H8 | 133.509 | |
| C6 | C5 | H7 | 133.509 |