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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 | -340.639004 |
| Energy at 298.15K | |
| HF Energy | -339.467440 |
| Nuclear repulsion energy | 229.275193 |
| 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 | 3354 | 3196 | 0.80 | |||
| 2 | A1 | 1894 | 1805 | 670.03 | |||
| 3 | A1 | 1649 | 1571 | 5.71 | |||
| 4 | A1 | 1199 | 1143 | 160.43 | |||
| 5 | A1 | 1120 | 1068 | 22.21 | |||
| 6 | A1 | 895 | 853 | 42.66 | |||
| 7 | A1 | 737 | 702 | 2.42 | |||
| 8 | A2 | 813 | 774 | 0.00 | |||
| 9 | A2 | 577 | 550 | 0.00 | |||
| 10 | B1 | 781 | 744 | 0.96 | |||
| 11 | B1 | 719 | 685 | 83.95 | |||
| 12 | B1 | 243 | 231 | 0.68 | |||
| 13 | B2 | 3327 | 3170 | 12.53 | |||
| 14 | B2 | 1365 | 1301 | 24.35 | |||
| 15 | B2 | 1105 | 1053 | 66.42 | |||
| 16 | B2 | 1054 | 1004 | 68.79 | |||
| 17 | B2 | 895 | 853 | 0.18 | |||
| 18 | B2 | 525 | 500 | 0.00 |
| A | B | C |
|---|---|---|
| 0.31229 | 0.13946 | 0.09641 |
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 | 1.975 |
| O3 | 0.000 | 1.109 | -0.022 |
| O4 | 0.000 | -1.109 | -0.022 |
| C5 | 0.000 | 0.667 | -1.328 |
| C6 | 0.000 | -0.667 | -1.328 |
| H7 | 0.000 | 1.405 | -2.107 |
| H8 | 0.000 | -1.405 | -2.107 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1924 | 1.3703 | 1.3703 | 2.2141 | 2.2141 | 3.2129 | 3.2129 | O2 | 1.1924 | 2.2846 | 2.2846 | 3.3703 | 3.3703 | 4.3169 | 4.3169 | O3 | 1.3703 | 2.2846 | 2.2179 | 1.3791 | 2.2043 | 2.1055 | 3.2655 | O4 | 1.3703 | 2.2846 | 2.2179 | 2.2043 | 1.3791 | 3.2655 | 2.1055 | C5 | 2.2141 | 3.3703 | 1.3791 | 2.2043 | 1.3333 | 1.0725 | 2.2127 | C6 | 2.2141 | 3.3703 | 2.2043 | 1.3791 | 1.3333 | 2.2127 | 1.0725 | H7 | 3.2129 | 4.3169 | 2.1055 | 3.2655 | 1.0725 | 2.2127 | 2.8092 | H8 | 3.2129 | 4.3169 | 3.2655 | 2.1055 | 2.2127 | 1.0725 | 2.8092 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.273 | C1 | O4 | C6 | 107.273 | |
| O2 | C1 | O3 | 125.977 | O2 | C1 | O4 | 125.977 | |
| O3 | C1 | O4 | 108.045 | O3 | C5 | C6 | 108.705 | |
| O3 | C5 | H7 | 117.820 | O4 | C6 | C5 | 108.705 | |
| O4 | C6 | H8 | 117.820 | C5 | C6 | H8 | 133.475 | |
| C6 | C5 | H7 | 133.475 |