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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 | -340.620571 |
| Energy at 298.15K | |
| HF Energy | -339.480484 |
| Nuclear repulsion energy | 230.778384 |
| 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 | 3381 | 3381 | 0.46 | |||
| 2 | A1 | 1988 | 1988 | 741.31 | |||
| 3 | A1 | 1718 | 1718 | 4.51 | |||
| 4 | A1 | 1231 | 1231 | 180.19 | |||
| 5 | A1 | 1153 | 1153 | 21.76 | |||
| 6 | A1 | 942 | 942 | 32.68 | |||
| 7 | A1 | 764 | 764 | 4.86 | |||
| 8 | A2 | 848 | 848 | 0.00 | |||
| 9 | A2 | 583 | 583 | 0.00 | |||
| 10 | B1 | 816 | 816 | 5.82 | |||
| 11 | B1 | 742 | 742 | 83.72 | |||
| 12 | B1 | 240 | 240 | 0.72 | |||
| 13 | B2 | 3355 | 3355 | 11.03 | |||
| 14 | B2 | 1416 | 1416 | 42.42 | |||
| 15 | B2 | 1147 | 1147 | 132.02 | |||
| 16 | B2 | 1113 | 1113 | 0.05 | |||
| 17 | B2 | 925 | 925 | 1.76 | |||
| 18 | B2 | 548 | 548 | 0.05 |
| A | B | C |
|---|---|---|
| 0.31645 | 0.14145 | 0.09776 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.778 |
| O2 | 0.000 | 0.000 | 1.957 |
| O3 | 0.000 | 1.101 | -0.016 |
| O4 | 0.000 | -1.101 | -0.016 |
| C5 | 0.000 | 0.663 | -1.323 |
| C6 | 0.000 | -0.663 | -1.323 |
| H7 | 0.000 | 1.400 | -2.098 |
| H8 | 0.000 | -1.400 | -2.098 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1793 | 1.3570 | 1.3570 | 2.2024 | 2.2024 | 3.1984 | 3.1984 | O2 | 1.1793 | 2.2591 | 2.2591 | 3.3459 | 3.3459 | 4.2898 | 4.2898 | O3 | 1.3570 | 2.2591 | 2.2020 | 1.3785 | 2.1952 | 2.1037 | 3.2544 | O4 | 1.3570 | 2.2591 | 2.2020 | 2.1952 | 1.3785 | 3.2544 | 2.1037 | C5 | 2.2024 | 3.3459 | 1.3785 | 2.1952 | 1.3255 | 1.0700 | 2.2037 | C6 | 2.2024 | 3.3459 | 2.1952 | 1.3785 | 1.3255 | 2.2037 | 1.0700 | H7 | 3.1984 | 4.2898 | 2.1037 | 3.2544 | 1.0700 | 2.2037 | 2.8002 | H8 | 3.1984 | 4.2898 | 3.2544 | 2.1037 | 2.2037 | 1.0700 | 2.8002 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.238 | C1 | O4 | C6 | 107.238 | |
| O2 | C1 | O3 | 125.775 | O2 | C1 | O4 | 125.775 | |
| O3 | C1 | O4 | 108.451 | O3 | C5 | C6 | 108.537 | |
| O3 | C5 | H7 | 117.902 | O4 | C6 | C5 | 108.537 | |
| O4 | C6 | H8 | 117.902 | C5 | C6 | H8 | 133.561 | |
| C6 | C5 | H7 | 133.561 |