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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 | -339.823631 |
| Energy at 298.15K | |
| HF Energy | -339.194798 |
| Nuclear repulsion energy | 220.149330 |
| 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 | 3365 | 3241 | 0.01 | |||
| 2 | A1 | 1743 | 1678 | 540.50 | |||
| 3 | A1 | 1564 | 1506 | 0.38 | |||
| 4 | A1 | 1148 | 1105 | 79.14 | |||
| 5 | A1 | 1012 | 975 | 98.48 | |||
| 6 | A1 | 768 | 739 | 53.15 | |||
| 7 | A1 | 688 | 662 | 0.17 | |||
| 8 | A2 | 767 | 739 | 0.00 | |||
| 9 | A2 | 537 | 517 | 0.00 | |||
| 10 | B1 | 720 | 694 | 39.61 | |||
| 11 | B1 | 666 | 641 | 82.11 | |||
| 12 | B1 | 233 | 224 | 5.06 | |||
| 13 | B2 | 3328 | 3205 | 7.86 | |||
| 14 | B2 | 1295 | 1247 | 3.18 | |||
| 15 | B2 | 997 | 960 | 31.71 | |||
| 16 | B2 | 904 | 871 | 87.12 | |||
| 17 | B2 | 800 | 770 | 52.45 | |||
| 18 | B2 | 468 | 451 | 0.18 |
| A | B | C |
|---|---|---|
| 0.29067 | 0.12738 | 0.08857 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.834 |
| O2 | 0.000 | 0.000 | 2.064 |
| O3 | 0.000 | 1.154 | -0.030 |
| O4 | 0.000 | -1.154 | -0.030 |
| C5 | 0.000 | 0.683 | -1.393 |
| C6 | 0.000 | -0.683 | -1.393 |
| H7 | 0.000 | 1.439 | -2.166 |
| H8 | 0.000 | -1.439 | -2.166 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2297 | 1.4419 | 1.4419 | 2.3298 | 2.3298 | 3.3274 | 3.3274 | O2 | 1.2297 | 2.3909 | 2.3909 | 3.5239 | 3.5239 | 4.4679 | 4.4679 | O3 | 1.4419 | 2.3909 | 2.3085 | 1.4424 | 2.2879 | 2.1548 | 3.3598 | O4 | 1.4419 | 2.3909 | 2.3085 | 2.2879 | 1.4424 | 3.3598 | 2.1548 | C5 | 2.3298 | 3.5239 | 1.4424 | 2.2879 | 1.3662 | 1.0811 | 2.2586 | C6 | 2.3298 | 3.5239 | 2.2879 | 1.4424 | 1.3662 | 2.2586 | 1.0811 | H7 | 3.3274 | 4.4679 | 2.1548 | 3.3598 | 1.0811 | 2.2586 | 2.8784 | H8 | 3.3274 | 4.4679 | 3.3598 | 2.1548 | 2.2586 | 1.0811 | 2.8784 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.755 | C1 | O4 | C6 | 107.755 | |
| O2 | C1 | O3 | 126.821 | O2 | C1 | O4 | 126.821 | |
| O3 | C1 | O4 | 106.359 | O3 | C5 | C6 | 109.066 | |
| O3 | C5 | H7 | 116.555 | O4 | C6 | C5 | 109.066 | |
| O4 | C6 | H8 | 116.555 | C5 | C6 | H8 | 134.379 | |
| C6 | C5 | H7 | 134.379 |