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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -340.437309 |
| Energy at 298.15K | |
| HF Energy | -339.413040 |
| Nuclear repulsion energy | 228.692991 |
| 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 | 3309 | 3185 | ||||
| 2 | A1 | 1935 | 1863 | ||||
| 3 | A1 | 1662 | 1599 | ||||
| 4 | A1 | 1198 | 1153 | ||||
| 5 | A1 | 1122 | 1080 | ||||
| 6 | A1 | 896 | 863 | ||||
| 7 | A1 | 739 | 711 | ||||
| 8 | A2 | 750 | 722 | ||||
| 9 | A2 | 551 | 530 | ||||
| 10 | B1 | 776 | 747 | ||||
| 11 | B1 | 693 | 668 | ||||
| 12 | B1 | 231 | 222 | ||||
| 13 | B2 | 3284 | 3161 | ||||
| 14 | B2 | 1372 | 1321 | ||||
| 15 | B2 | 1105 | 1064 | ||||
| 16 | B2 | 1062 | 1022 | ||||
| 17 | B2 | 902 | 868 | ||||
| 18 | B2 | 529 | 509 |
| A | B | C |
|---|---|---|
| 0.30913 | 0.13930 | 0.09603 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.784 |
| O2 | 0.000 | 0.000 | 1.974 |
| O3 | 0.000 | 1.114 | -0.019 |
| O4 | 0.000 | -1.114 | -0.019 |
| C5 | 0.000 | 0.670 | -1.331 |
| C6 | 0.000 | -0.670 | -1.331 |
| H7 | 0.000 | 1.419 | -2.110 |
| H8 | 0.000 | -1.419 | -2.110 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1894 | 1.3734 | 1.3734 | 2.2192 | 2.2192 | 3.2232 | 3.2232 | O2 | 1.1894 | 2.2829 | 2.2829 | 3.3723 | 3.3723 | 4.3230 | 4.3230 | O3 | 1.3734 | 2.2829 | 2.2281 | 1.3857 | 2.2148 | 2.1130 | 3.2845 | O4 | 1.3734 | 2.2829 | 2.2281 | 2.2148 | 1.3857 | 3.2845 | 2.1130 | C5 | 2.2192 | 3.3723 | 1.3857 | 2.2148 | 1.3398 | 1.0802 | 2.2291 | C6 | 2.2192 | 3.3723 | 2.2148 | 1.3857 | 1.3398 | 2.2291 | 1.0802 | H7 | 3.2232 | 4.3230 | 2.1130 | 3.2845 | 1.0802 | 2.2291 | 2.8377 | H8 | 3.2232 | 4.3230 | 3.2845 | 2.1130 | 2.2291 | 1.0802 | 2.8377 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.092 | C1 | O4 | C6 | 107.092 | |
| O2 | C1 | O3 | 125.788 | O2 | C1 | O4 | 125.788 | |
| O3 | C1 | O4 | 108.423 | O3 | C5 | C6 | 108.696 | |
| O3 | C5 | H7 | 117.408 | O4 | C6 | C5 | 108.696 | |
| O4 | C6 | H8 | 117.408 | C5 | C6 | H8 | 133.896 | |
| C6 | C5 | H7 | 133.896 |