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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 | -340.089061 |
| Energy at 298.15K | |
| HF Energy | -339.337191 |
| Nuclear repulsion energy | 231.137569 |
| 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 | 3472 | 3207 | 0.22 | |||
| 2 | A1 | 2054 | 1898 | 731.80 | |||
| 3 | A1 | 1807 | 1669 | 1.27 | |||
| 4 | A1 | 1278 | 1180 | 182.35 | |||
| 5 | A1 | 1201 | 1109 | 21.29 | |||
| 6 | A1 | 979 | 904 | 23.85 | |||
| 7 | A1 | 781 | 722 | 4.08 | |||
| 8 | A2 | 883 | 816 | 0.00 | |||
| 9 | A2 | 591 | 546 | 0.00 | |||
| 10 | B1 | 842 | 778 | 4.49 | |||
| 11 | B1 | 782 | 722 | 99.72 | |||
| 12 | B1 | 248 | 229 | 1.48 | |||
| 13 | B2 | 3445 | 3182 | 10.51 | |||
| 14 | B2 | 1466 | 1354 | 52.08 | |||
| 15 | B2 | 1192 | 1101 | 133.24 | |||
| 16 | B2 | 1153 | 1065 | 8.71 | |||
| 17 | B2 | 954 | 881 | 3.68 | |||
| 18 | B2 | 556 | 514 | 0.13 |
| A | B | C |
|---|---|---|
| 0.31963 | 0.14124 | 0.09795 |
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 | 1.960 |
| O3 | 0.000 | 1.095 | -0.018 |
| O4 | 0.000 | -1.095 | -0.018 |
| C5 | 0.000 | 0.659 | -1.323 |
| C6 | 0.000 | -0.659 | -1.323 |
| H7 | 0.000 | 1.403 | -2.093 |
| H8 | 0.000 | -1.403 | -2.093 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1829 | 1.3530 | 1.3530 | 2.2013 | 2.2013 | 3.1944 | 3.1944 | O2 | 1.1829 | 2.2606 | 2.2606 | 3.3487 | 3.3487 | 4.2887 | 4.2887 | O3 | 1.3530 | 2.2606 | 2.1899 | 1.3764 | 2.1865 | 2.0979 | 3.2473 | O4 | 1.3530 | 2.2606 | 2.1899 | 2.1865 | 1.3764 | 3.2473 | 2.0979 | C5 | 2.2013 | 3.3487 | 1.3764 | 2.1865 | 1.3180 | 1.0703 | 2.2007 | C6 | 2.2013 | 3.3487 | 2.1865 | 1.3764 | 1.3180 | 2.2007 | 1.0703 | H7 | 3.1944 | 4.2887 | 2.0979 | 3.2473 | 1.0703 | 2.2007 | 2.8055 | H8 | 3.1944 | 4.2887 | 3.2473 | 2.0979 | 2.2007 | 1.0703 | 2.8055 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.510 | C1 | O4 | C6 | 107.510 | |
| O2 | C1 | O3 | 125.975 | O2 | C1 | O4 | 125.975 | |
| O3 | C1 | O4 | 108.050 | O3 | C5 | C6 | 108.465 | |
| O3 | C5 | H7 | 117.512 | O4 | C6 | C5 | 108.465 | |
| O4 | C6 | H8 | 117.512 | C5 | C6 | H8 | 134.022 | |
| C6 | C5 | H7 | 134.022 |