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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 | -340.610778 |
| Energy at 298.15K | |
| HF Energy | -339.463978 |
| Nuclear repulsion energy | 231.055514 |
| 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 | 3372 | 3372 | 0.67 | |||
| 2 | A1 | 1985 | 1985 | 774.79 | |||
| 3 | A1 | 1711 | 1711 | 6.00 | |||
| 4 | A1 | 1233 | 1233 | 186.25 | |||
| 5 | A1 | 1152 | 1152 | 18.13 | |||
| 6 | A1 | 946 | 946 | 32.52 | |||
| 7 | A1 | 765 | 765 | 4.89 | |||
| 8 | A2 | 850 | 850 | 0.00 | |||
| 9 | A2 | 584 | 584 | 0.00 | |||
| 10 | B1 | 819 | 819 | 9.16 | |||
| 11 | B1 | 738 | 738 | 82.71 | |||
| 12 | B1 | 242 | 242 | 0.63 | |||
| 13 | B2 | 3347 | 3347 | 11.78 | |||
| 14 | B2 | 1416 | 1416 | 42.29 | |||
| 15 | B2 | 1150 | 1150 | 131.92 | |||
| 16 | B2 | 1117 | 1117 | 0.52 | |||
| 17 | B2 | 927 | 927 | 1.75 | |||
| 18 | B2 | 549 | 549 | 0.08 |
| A | B | C |
|---|---|---|
| 0.31757 | 0.14170 | 0.09798 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.777 |
| O2 | 0.000 | 0.000 | 1.955 |
| O3 | 0.000 | 1.098 | -0.016 |
| O4 | 0.000 | -1.098 | -0.016 |
| C5 | 0.000 | 0.663 | -1.321 |
| C6 | 0.000 | -0.663 | -1.321 |
| H7 | 0.000 | 1.402 | -2.097 |
| H8 | 0.000 | -1.402 | -2.097 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1786 | 1.3543 | 1.3543 | 2.2003 | 2.2003 | 3.1975 | 3.1975 | O2 | 1.1786 | 2.2565 | 2.2565 | 3.3431 | 3.3431 | 4.2881 | 4.2881 | O3 | 1.3543 | 2.2565 | 2.1963 | 1.3761 | 2.1921 | 2.1033 | 3.2529 | O4 | 1.3543 | 2.2565 | 2.1963 | 2.1921 | 1.3761 | 3.2529 | 2.1033 | C5 | 2.2003 | 3.3431 | 1.3761 | 2.1921 | 1.3258 | 1.0714 | 2.2057 | C6 | 2.2003 | 3.3431 | 2.1921 | 1.3761 | 1.3258 | 2.2057 | 1.0714 | H7 | 3.1975 | 4.2881 | 2.1033 | 3.2529 | 1.0714 | 2.2057 | 2.8037 | H8 | 3.1975 | 4.2881 | 3.2529 | 2.1033 | 2.2057 | 1.0714 | 2.8037 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.383 | C1 | O4 | C6 | 107.383 | |
| O2 | C1 | O3 | 125.822 | O2 | C1 | O4 | 125.822 | |
| O3 | C1 | O4 | 108.356 | O3 | C5 | C6 | 108.439 | |
| O3 | C5 | H7 | 117.953 | O4 | C6 | C5 | 108.439 | |
| O4 | C6 | H8 | 117.953 | C5 | C6 | H8 | 133.608 | |
| C6 | C5 | H7 | 133.608 |