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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 | -340.427682 |
| Energy at 298.15K | |
| HF Energy | -339.379133 |
| Nuclear repulsion energy | 226.842891 |
| 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 | 3331 | 3232 | ||||
| 2 | A1 | 1871 | 1815 | ||||
| 3 | A1 | 1652 | 1603 | ||||
| 4 | A1 | 1168 | 1133 | ||||
| 5 | A1 | 1094 | 1061 | ||||
| 6 | A1 | 868 | 842 | ||||
| 7 | A1 | 726 | 704 | ||||
| 8 | A2 | 754 | 732 | ||||
| 9 | A2 | 550 | 533 | ||||
| 10 | B1 | 765 | 742 | ||||
| 11 | B1 | 691 | 670 | ||||
| 12 | B1 | 232 | 225 | ||||
| 13 | B2 | 3304 | 3206 | ||||
| 14 | B2 | 1343 | 1303 | ||||
| 15 | B2 | 1076 | 1044 | ||||
| 16 | B2 | 1035 | 1005 | ||||
| 17 | B2 | 881 | 855 | ||||
| 18 | B2 | 513 | 497 |
| A | B | C |
|---|---|---|
| 0.30488 | 0.13684 | 0.09445 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.791 |
| O2 | 0.000 | 0.000 | 1.992 |
| O3 | 0.000 | 1.122 | -0.019 |
| O4 | 0.000 | -1.122 | -0.019 |
| C5 | 0.000 | 0.674 | -1.343 |
| C6 | 0.000 | -0.674 | -1.343 |
| H7 | 0.000 | 1.424 | -2.129 |
| H8 | 0.000 | -1.424 | -2.129 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2011 | 1.3835 | 1.3835 | 2.2379 | 2.2379 | 3.2481 | 3.2481 | O2 | 1.2011 | 2.3023 | 2.3023 | 3.4025 | 3.4025 | 4.3595 | 4.3595 | O3 | 1.3835 | 2.3023 | 2.2444 | 1.3983 | 2.2322 | 2.1314 | 3.3071 | O4 | 1.3835 | 2.3023 | 2.2444 | 2.2322 | 1.3983 | 3.3071 | 2.1314 | C5 | 2.2379 | 3.4025 | 1.3983 | 2.2322 | 1.3490 | 1.0858 | 2.2410 | C6 | 2.2379 | 3.4025 | 2.2322 | 1.3983 | 1.3490 | 2.2410 | 1.0858 | H7 | 3.2481 | 4.3595 | 2.1314 | 3.3071 | 1.0858 | 2.2410 | 2.8488 | H8 | 3.2481 | 4.3595 | 3.3071 | 2.1314 | 2.2410 | 1.0858 | 2.8488 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.121 | C1 | O4 | C6 | 107.121 | |
| O2 | C1 | O3 | 125.794 | O2 | C1 | O4 | 125.794 | |
| O3 | C1 | O4 | 108.411 | O3 | C5 | C6 | 108.674 | |
| O3 | C5 | H7 | 117.645 | O4 | C6 | C5 | 108.674 | |
| O4 | C6 | H8 | 117.645 | C5 | C6 | H8 | 133.682 | |
| C6 | C5 | H7 | 133.682 |