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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 | -339.787348 |
| Energy at 298.15K | |
| HF Energy | -339.142006 |
| Nuclear repulsion energy | 222.882758 |
| 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 | 3340 | 3204 | 0.22 | |||
| 2 | A1 | 1861 | 1786 | 519.28 | |||
| 3 | A1 | 1656 | 1588 | 0.10 | |||
| 4 | A1 | 1175 | 1128 | 57.75 | |||
| 5 | A1 | 1054 | 1011 | 109.07 | |||
| 6 | A1 | 836 | 802 | 37.73 | |||
| 7 | A1 | 720 | 691 | 4.83 | |||
| 8 | A2 | 788 | 756 | 0.00 | |||
| 9 | A2 | 526 | 505 | 0.00 | |||
| 10 | B1 | 738 | 708 | 8.05 | |||
| 11 | B1 | 681 | 653 | 101.18 | |||
| 12 | B1 | 223 | 214 | 4.87 | |||
| 13 | B2 | 3311 | 3177 | 5.54 | |||
| 14 | B2 | 1337 | 1283 | 6.94 | |||
| 15 | B2 | 1031 | 989 | 54.37 | |||
| 16 | B2 | 1011 | 970 | 113.45 | |||
| 17 | B2 | 874 | 839 | 0.19 | |||
| 18 | B2 | 505 | 485 | 0.01 |
| A | B | C |
|---|---|---|
| 0.29799 | 0.13085 | 0.09092 |
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 | 2.033 |
| O3 | 0.000 | 1.140 | -0.021 |
| O4 | 0.000 | -1.140 | -0.021 |
| C5 | 0.000 | 0.673 | -1.378 |
| C6 | 0.000 | -0.673 | -1.378 |
| H7 | 0.000 | 1.428 | -2.151 |
| H8 | 0.000 | -1.428 | -2.151 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2137 | 1.4164 | 1.4164 | 2.2977 | 2.2977 | 3.2955 | 3.2955 | O2 | 1.2137 | 2.3493 | 2.3493 | 3.4764 | 3.4764 | 4.4208 | 4.4208 | O3 | 1.4164 | 2.3493 | 2.2804 | 1.4348 | 2.2646 | 2.1493 | 3.3363 | O4 | 1.4164 | 2.3493 | 2.2804 | 2.2646 | 1.4348 | 3.3363 | 2.1493 | C5 | 2.2977 | 3.4764 | 1.4348 | 2.2646 | 1.3462 | 1.0805 | 2.2387 | C6 | 2.2977 | 3.4764 | 2.2646 | 1.4348 | 1.3462 | 2.2387 | 1.0805 | H7 | 3.2955 | 4.4208 | 2.1493 | 3.3363 | 1.0805 | 2.2387 | 2.8556 | H8 | 3.2955 | 4.4208 | 3.3363 | 2.1493 | 2.2387 | 1.0805 | 2.8556 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.389 | C1 | O4 | C6 | 107.389 | |
| O2 | C1 | O3 | 126.388 | O2 | C1 | O4 | 126.388 | |
| O3 | C1 | O4 | 107.223 | O3 | C5 | C6 | 108.999 | |
| O3 | C5 | H7 | 116.699 | O4 | C6 | C5 | 108.999 | |
| O4 | C6 | H8 | 116.699 | C5 | C6 | H8 | 134.302 | |
| C6 | C5 | H7 | 134.302 |