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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 | -340.426497 |
| Energy at 298.15K | |
| HF Energy | -339.450761 |
| Nuclear repulsion energy | 230.433933 |
| 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 | 3394 | 3174 | 0.19 | |||
| 2 | A1 | 1995 | 1865 | 746.63 | |||
| 3 | A1 | 1718 | 1607 | 3.31 | |||
| 4 | A1 | 1234 | 1154 | 175.92 | |||
| 5 | A1 | 1157 | 1082 | 29.72 | |||
| 6 | A1 | 940 | 879 | 35.20 | |||
| 7 | A1 | 768 | 718 | 5.24 | |||
| 8 | A2 | 756 | 707 | 0.00 | |||
| 9 | A2 | 536 | 501 | 0.00 | |||
| 10 | B1 | 784 | 733 | 6.23 | |||
| 11 | B1 | 709 | 663 | 87.35 | |||
| 12 | B1 | 222 | 208 | 1.17 | |||
| 13 | B2 | 3369 | 3151 | 10.80 | |||
| 14 | B2 | 1420 | 1328 | 44.32 | |||
| 15 | B2 | 1145 | 1071 | 144.05 | |||
| 16 | B2 | 1116 | 1044 | 1.13 | |||
| 17 | B2 | 925 | 865 | 0.77 | |||
| 18 | B2 | 549 | 514 | 0.05 |
| A | B | C |
|---|---|---|
| 0.31532 | 0.14107 | 0.09747 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.779 |
| O2 | 0.000 | 0.000 | 1.959 |
| O3 | 0.000 | 1.103 | -0.016 |
| O4 | 0.000 | -1.103 | -0.016 |
| C5 | 0.000 | 0.663 | -1.325 |
| C6 | 0.000 | -0.663 | -1.325 |
| H7 | 0.000 | 1.404 | -2.099 |
| H8 | 0.000 | -1.404 | -2.099 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1801 | 1.3602 | 1.3602 | 2.2060 | 2.2060 | 3.2021 | 3.2021 | O2 | 1.1801 | 2.2628 | 2.2628 | 3.3503 | 3.3503 | 4.2940 | 4.2940 | O3 | 1.3602 | 2.2628 | 2.2066 | 1.3806 | 2.1982 | 2.1041 | 3.2591 | O4 | 1.3602 | 2.2628 | 2.2066 | 2.1982 | 1.3806 | 3.2591 | 2.1041 | C5 | 2.2060 | 3.3503 | 1.3806 | 2.1982 | 1.3260 | 1.0713 | 2.2068 | C6 | 2.2060 | 3.3503 | 2.1982 | 1.3806 | 1.3260 | 2.2068 | 1.0713 | H7 | 3.2021 | 4.2940 | 2.1041 | 3.2591 | 1.0713 | 2.2068 | 2.8073 | H8 | 3.2021 | 4.2940 | 3.2591 | 2.1041 | 2.2068 | 1.0713 | 2.8073 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.195 | C1 | O4 | C6 | 107.195 | |
| O2 | C1 | O3 | 125.792 | O2 | C1 | O4 | 125.792 | |
| O3 | C1 | O4 | 108.415 | O3 | C5 | C6 | 108.598 | |
| O3 | C5 | H7 | 117.663 | O4 | C6 | C5 | 108.598 | |
| O4 | C6 | H8 | 117.663 | C5 | C6 | H8 | 133.739 | |
| C6 | C5 | H7 | 133.739 |