| |
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 | -340.222169 |
| Energy at 298.15K | |
| HF Energy | -339.418660 |
| Nuclear repulsion energy | 232.114980 |
| 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 | 3450 | 3205 | 0.01 | |||
| 2 | A1 | 2054 | 1909 | 784.32 | |||
| 3 | A1 | 1788 | 1662 | 2.65 | |||
| 4 | A1 | 1278 | 1187 | 208.19 | |||
| 5 | A1 | 1194 | 1110 | 9.93 | |||
| 6 | A1 | 981 | 911 | 25.18 | |||
| 7 | A1 | 785 | 730 | 4.82 | |||
| 8 | A2 | 891 | 828 | 0.00 | |||
| 9 | A2 | 600 | 557 | 0.00 | |||
| 10 | B1 | 856 | 795 | 9.39 | |||
| 11 | B1 | 783 | 727 | 99.21 | |||
| 12 | B1 | 244 | 227 | 1.31 | |||
| 13 | B2 | 3422 | 3179 | 10.74 | |||
| 14 | B2 | 1462 | 1358 | 62.20 | |||
| 15 | B2 | 1184 | 1100 | 143.91 | |||
| 16 | B2 | 1148 | 1066 | 0.39 | |||
| 17 | B2 | 959 | 891 | 1.90 | |||
| 18 | B2 | 567 | 526 | 0.05 |
| A | B | C |
|---|---|---|
| 0.32116 | 0.14281 | 0.09885 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.775 |
| O2 | 0.000 | 0.000 | 1.948 |
| O3 | 0.000 | 1.092 | -0.016 |
| O4 | 0.000 | -1.092 | -0.016 |
| C5 | 0.000 | 0.659 | -1.316 |
| C6 | 0.000 | -0.659 | -1.316 |
| H7 | 0.000 | 1.400 | -2.087 |
| H8 | 0.000 | -1.400 | -2.087 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1729 | 1.3480 | 1.3480 | 2.1923 | 2.1923 | 3.1860 | 3.1860 | O2 | 1.1729 | 2.2467 | 2.2467 | 3.3297 | 3.3297 | 4.2709 | 4.2709 | O3 | 1.3480 | 2.2467 | 2.1833 | 1.3703 | 2.1805 | 2.0941 | 3.2400 | O4 | 1.3480 | 2.2467 | 2.1833 | 2.1805 | 1.3703 | 3.2400 | 2.0941 | C5 | 2.1923 | 3.3297 | 1.3703 | 2.1805 | 1.3176 | 1.0694 | 2.1982 | C6 | 2.1923 | 3.3297 | 2.1805 | 1.3703 | 1.3176 | 2.1982 | 1.0694 | H7 | 3.1860 | 4.2709 | 2.0941 | 3.2400 | 1.0694 | 2.1982 | 2.7995 | H8 | 3.1860 | 4.2709 | 3.2400 | 2.0941 | 2.1982 | 1.0694 | 2.7995 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.504 | C1 | O4 | C6 | 107.504 | |
| O2 | C1 | O3 | 125.918 | O2 | C1 | O4 | 125.918 | |
| O3 | C1 | O4 | 108.164 | O3 | C5 | C6 | 108.414 | |
| O3 | C5 | H7 | 117.730 | O4 | C6 | C5 | 108.414 | |
| O4 | C6 | H8 | 117.730 | C5 | C6 | H8 | 133.855 | |
| C6 | C5 | H7 | 133.855 |