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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 | -340.496789 |
| Energy at 298.15K | |
| HF Energy | -339.414247 |
| Nuclear repulsion energy | 229.375022 |
| 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 | 3360 | 3182 | 0.00 | |||
| 2 | A1 | 1938 | 1836 | 594.43 | |||
| 3 | A1 | 1660 | 1572 | 2.20 | |||
| 4 | A1 | 1215 | 1151 | 168.09 | |||
| 5 | A1 | 1135 | 1075 | 9.94 | |||
| 6 | A1 | 905 | 857 | 36.30 | |||
| 7 | A1 | 742 | 703 | 1.96 | |||
| 8 | A2 | 775 | 734 | 0.00 | |||
| 9 | A2 | 570 | 540 | 0.00 | |||
| 10 | B1 | 782 | 740 | 2.73 | |||
| 11 | B1 | 707 | 669 | 91.12 | |||
| 12 | B1 | 240 | 227 | 1.41 | |||
| 13 | B2 | 3335 | 3159 | 9.40 | |||
| 14 | B2 | 1384 | 1311 | 30.52 | |||
| 15 | B2 | 1123 | 1063 | 71.16 | |||
| 16 | B2 | 1058 | 1002 | 72.13 | |||
| 17 | B2 | 909 | 861 | 0.04 | |||
| 18 | B2 | 533 | 504 | 0.00 |
| A | B | C |
|---|---|---|
| 0.31152 | 0.13989 | 0.09654 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.783 |
| O2 | 0.000 | 0.000 | 1.972 |
| O3 | 0.000 | 1.109 | -0.022 |
| O4 | 0.000 | -1.109 | -0.022 |
| C5 | 0.000 | 0.668 | -1.326 |
| C6 | 0.000 | -0.668 | -1.326 |
| H7 | 0.000 | 1.413 | -2.104 |
| H8 | 0.000 | -1.413 | -2.104 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1897 | 1.3704 | 1.3704 | 2.2121 | 2.2121 | 3.2135 | 3.2135 | O2 | 1.1897 | 2.2821 | 2.2821 | 3.3655 | 3.3655 | 4.3139 | 4.3139 | O3 | 1.3704 | 2.2821 | 2.2186 | 1.3766 | 2.2048 | 2.1037 | 3.2703 | O4 | 1.3704 | 2.2821 | 2.2186 | 2.2048 | 1.3766 | 3.2703 | 2.1037 | C5 | 2.2121 | 3.3655 | 1.3766 | 2.2048 | 1.3369 | 1.0765 | 2.2218 | C6 | 2.2121 | 3.3655 | 2.2048 | 1.3766 | 1.3369 | 2.2218 | 1.0765 | H7 | 3.2135 | 4.3139 | 2.1037 | 3.2703 | 1.0765 | 2.2218 | 2.8258 | H8 | 3.2135 | 4.3139 | 3.2703 | 2.1037 | 2.2218 | 1.0765 | 2.8258 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.276 | C1 | O4 | C6 | 107.276 | |
| O2 | C1 | O3 | 125.954 | O2 | C1 | O4 | 125.954 | |
| O3 | C1 | O4 | 108.092 | O3 | C5 | C6 | 108.678 | |
| O3 | C5 | H7 | 117.566 | O4 | C6 | C5 | 108.678 | |
| O4 | C6 | H8 | 117.566 | C5 | C6 | H8 | 133.755 | |
| C6 | C5 | H7 | 133.755 |