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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 | -340.628326 |
| Energy at 298.15K | |
| HF Energy | -340.401284 |
| Nuclear repulsion energy | 223.477905 |
| 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 | 3393 | 3393 | 1.30 | |||
| 2 | A1 | 1823 | 1823 | 481.65 | |||
| 3 | A1 | 1644 | 1644 | 0.02 | |||
| 4 | A1 | 1180 | 1180 | 53.24 | |||
| 5 | A1 | 1048 | 1048 | 91.85 | |||
| 6 | A1 | 820 | 820 | 38.17 | |||
| 7 | A1 | 712 | 712 | 2.32 | |||
| 8 | A2 | 836 | 836 | 0.00 | |||
| 9 | A2 | 551 | 551 | 0.00 | |||
| 10 | B1 | 756 | 756 | 31.55 | |||
| 11 | B1 | 680 | 680 | 73.02 | |||
| 12 | B1 | 238 | 238 | 3.33 | |||
| 13 | B2 | 3366 | 3366 | 10.78 | |||
| 14 | B2 | 1336 | 1336 | 3.22 | |||
| 15 | B2 | 1026 | 1026 | 65.60 | |||
| 16 | B2 | 947 | 947 | 66.23 | |||
| 17 | B2 | 847 | 847 | 10.78 | |||
| 18 | B2 | 491 | 491 | 0.10 |
| A | B | C |
|---|---|---|
| 0.30015 | 0.13122 | 0.09130 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.819 |
| O2 | 0.000 | 0.000 | 2.034 |
| O3 | 0.000 | 1.137 | -0.028 |
| O4 | 0.000 | -1.137 | -0.028 |
| C5 | 0.000 | 0.670 | -1.372 |
| C6 | 0.000 | -0.670 | -1.372 |
| H7 | 0.000 | 1.418 | -2.142 |
| H8 | 0.000 | -1.418 | -2.142 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2156 | 1.4171 | 1.4171 | 2.2909 | 2.2909 | 3.2826 | 3.2826 | O2 | 1.2156 | 2.3544 | 2.3544 | 3.4715 | 3.4715 | 4.4103 | 4.4103 | O3 | 1.4171 | 2.3544 | 2.2733 | 1.4230 | 2.2522 | 2.1329 | 3.3162 | O4 | 1.4171 | 2.3544 | 2.2733 | 2.2522 | 1.4230 | 3.3162 | 2.1329 | C5 | 2.2909 | 3.4715 | 1.4230 | 2.2522 | 1.3404 | 1.0733 | 2.2257 | C6 | 2.2909 | 3.4715 | 2.2522 | 1.4230 | 1.3404 | 2.2257 | 1.0733 | H7 | 3.2826 | 4.4103 | 2.1329 | 3.3162 | 1.0733 | 2.2257 | 2.8361 | H8 | 3.2826 | 4.4103 | 3.3162 | 2.1329 | 2.2257 | 1.0733 | 2.8361 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.532 | C1 | O4 | C6 | 107.532 | |
| O2 | C1 | O3 | 126.667 | O2 | C1 | O4 | 126.667 | |
| O3 | C1 | O4 | 106.666 | O3 | C5 | C6 | 109.135 | |
| O3 | C5 | H7 | 116.697 | O4 | C6 | C5 | 109.135 | |
| O4 | C6 | H8 | 116.697 | C5 | C6 | H8 | 134.168 | |
| C6 | C5 | H7 | 134.168 |