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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 | -340.378498 |
| Energy at 298.15K | |
| HF Energy | -339.383397 |
| Nuclear repulsion energy | 227.649351 |
| 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 | 3345 | 3345 | 0.32 | |||
| 2 | A1 | 1899 | 1899 | 694.79 | |||
| 3 | A1 | 1689 | 1689 | 5.79 | |||
| 4 | A1 | 1186 | 1186 | 137.15 | |||
| 5 | A1 | 1111 | 1111 | 46.67 | |||
| 6 | A1 | 891 | 891 | 37.43 | |||
| 7 | A1 | 738 | 738 | 3.73 | |||
| 8 | A2 | 808 | 808 | 0.00 | |||
| 9 | A2 | 561 | 561 | 0.00 | |||
| 10 | B1 | 786 | 786 | 3.43 | |||
| 11 | B1 | 722 | 722 | 82.69 | |||
| 12 | B1 | 233 | 233 | 0.80 | |||
| 13 | B2 | 3318 | 3318 | 9.69 | |||
| 14 | B2 | 1363 | 1363 | 32.41 | |||
| 15 | B2 | 1097 | 1097 | 124.43 | |||
| 16 | B2 | 1060 | 1060 | 4.35 | |||
| 17 | B2 | 896 | 896 | 0.55 | |||
| 18 | B2 | 524 | 524 | 0.00 |
| A | B | C |
|---|---|---|
| 0.30749 | 0.13775 | 0.09513 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.787 |
| O2 | 0.000 | 0.000 | 1.984 |
| O3 | 0.000 | 1.117 | -0.017 |
| O4 | 0.000 | -1.117 | -0.017 |
| C5 | 0.000 | 0.671 | -1.340 |
| C6 | 0.000 | -0.671 | -1.340 |
| H7 | 0.000 | 1.419 | -2.125 |
| H8 | 0.000 | -1.419 | -2.125 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1970 | 1.3767 | 1.3767 | 2.2302 | 2.2302 | 3.2392 | 3.2392 | O2 | 1.1970 | 2.2919 | 2.2919 | 3.3909 | 3.3909 | 4.3469 | 4.3469 | O3 | 1.3767 | 2.2919 | 2.2349 | 1.3959 | 2.2248 | 2.1293 | 3.2978 | O4 | 1.3767 | 2.2919 | 2.2349 | 2.2248 | 1.3959 | 3.2978 | 2.1293 | C5 | 2.2302 | 3.3909 | 1.3959 | 2.2248 | 1.3428 | 1.0840 | 2.2329 | C6 | 2.2302 | 3.3909 | 2.2248 | 1.3959 | 1.3428 | 2.2329 | 1.0840 | H7 | 3.2392 | 4.3469 | 2.1293 | 3.2978 | 1.0840 | 2.2329 | 2.8377 | H8 | 3.2392 | 4.3469 | 3.2978 | 2.1293 | 2.2329 | 1.0840 | 2.8377 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.102 | C1 | O4 | C6 | 107.102 | |
| O2 | C1 | O3 | 125.737 | O2 | C1 | O4 | 125.737 | |
| O3 | C1 | O4 | 108.526 | O3 | C5 | C6 | 108.635 | |
| O3 | C5 | H7 | 117.772 | O4 | C6 | C5 | 108.635 | |
| O4 | C6 | H8 | 117.772 | C5 | C6 | H8 | 133.593 | |
| C6 | C5 | H7 | 133.593 |