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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 | -340.476245 |
| Energy at 298.15K | |
| HF Energy | -339.370885 |
| Nuclear repulsion energy | 229.957896 |
| 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 | 3368 | 3191 | 0.34 | |||
| 2 | A1 | 1971 | 1867 | 597.48 | |||
| 3 | A1 | 1712 | 1622 | 2.63 | |||
| 4 | A1 | 1220 | 1156 | 144.27 | |||
| 5 | A1 | 1142 | 1081 | 24.24 | |||
| 6 | A1 | 922 | 874 | 28.09 | |||
| 7 | A1 | 753 | 713 | 3.06 | |||
| 8 | A2 | 818 | 775 | 0.00 | |||
| 9 | A2 | 576 | 545 | 0.00 | |||
| 10 | B1 | 814 | 771 | 7.32 | |||
| 11 | B1 | 742 | 703 | 72.35 | |||
| 12 | B1 | 238 | 226 | 1.07 | |||
| 13 | B2 | 3340 | 3164 | 10.19 | |||
| 14 | B2 | 1395 | 1322 | 33.69 | |||
| 15 | B2 | 1126 | 1067 | 116.21 | |||
| 16 | B2 | 1094 | 1036 | 2.60 | |||
| 17 | B2 | 915 | 867 | 1.89 | |||
| 18 | B2 | 536 | 508 | 0.06 |
| A | B | C |
|---|---|---|
| 0.31347 | 0.14064 | 0.09708 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.779 |
| O2 | 0.000 | 0.000 | 1.964 |
| O3 | 0.000 | 1.107 | -0.017 |
| O4 | 0.000 | -1.107 | -0.017 |
| C5 | 0.000 | 0.664 | -1.326 |
| C6 | 0.000 | -0.664 | -1.326 |
| H7 | 0.000 | 1.409 | -2.100 |
| H8 | 0.000 | -1.409 | -2.100 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1852 | 1.3634 | 1.3634 | 2.2070 | 2.2070 | 3.2050 | 3.2050 | O2 | 1.1852 | 2.2695 | 2.2695 | 3.3562 | 3.3562 | 4.3012 | 4.3012 | O3 | 1.3634 | 2.2695 | 2.2137 | 1.3814 | 2.2020 | 2.1044 | 3.2658 | O4 | 1.3634 | 2.2695 | 2.2137 | 2.2020 | 1.3814 | 3.2658 | 2.1044 | C5 | 2.2070 | 3.3562 | 1.3814 | 2.2020 | 1.3283 | 1.0741 | 2.2127 | C6 | 2.2070 | 3.3562 | 2.2020 | 1.3814 | 1.3283 | 2.2127 | 1.0741 | H7 | 3.2050 | 4.3012 | 2.1044 | 3.2658 | 1.0741 | 2.2127 | 2.8176 | H8 | 3.2050 | 4.3012 | 3.2658 | 2.1044 | 2.2127 | 1.0741 | 2.8176 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.036 | C1 | O4 | C6 | 107.036 | |
| O2 | C1 | O3 | 125.727 | O2 | C1 | O4 | 125.727 | |
| O3 | C1 | O4 | 108.546 | O3 | C5 | C6 | 108.691 | |
| O3 | C5 | H7 | 117.418 | O4 | C6 | C5 | 108.691 | |
| O4 | C6 | H8 | 117.418 | C5 | C6 | H8 | 133.891 | |
| C6 | C5 | H7 | 133.891 |