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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 | -340.296469 |
| Energy at 298.15K | |
| HF Energy | -339.344117 |
| Nuclear repulsion energy | 228.136198 |
| 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 | 3408 | 3200 | 0.52 | |||
| 2 | A1 | 1899 | 1783 | 663.54 | |||
| 3 | A1 | 1670 | 1569 | 3.27 | |||
| 4 | A1 | 1210 | 1137 | 149.17 | |||
| 5 | A1 | 1133 | 1064 | 35.20 | |||
| 6 | A1 | 893 | 838 | 41.84 | |||
| 7 | A1 | 734 | 690 | 1.99 | |||
| 8 | A2 | 771 | 724 | 0.00 | |||
| 9 | A2 | 548 | 515 | 0.00 | |||
| 10 | B1 | 757 | 711 | 0.21 | |||
| 11 | B1 | 704 | 661 | 100.37 | |||
| 12 | B1 | 235 | 221 | 1.24 | |||
| 13 | B2 | 3383 | 3177 | 12.17 | |||
| 14 | B2 | 1385 | 1301 | 24.10 | |||
| 15 | B2 | 1112 | 1045 | 62.90 | |||
| 16 | B2 | 1061 | 996 | 87.42 | |||
| 17 | B2 | 899 | 844 | 0.05 | |||
| 18 | B2 | 518 | 486 | 0.00 |
| A | B | C |
|---|---|---|
| 0.30981 | 0.13782 | 0.09539 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.787 |
| O2 | 0.000 | 0.000 | 1.989 |
| O3 | 0.000 | 1.113 | -0.024 |
| O4 | 0.000 | -1.113 | -0.024 |
| C5 | 0.000 | 0.669 | -1.336 |
| C6 | 0.000 | -0.669 | -1.336 |
| H7 | 0.000 | 1.411 | -2.111 |
| H8 | 0.000 | -1.411 | -2.111 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2020 | 1.3775 | 1.3775 | 2.2255 | 2.2255 | 3.2225 | 3.2225 | O2 | 1.2020 | 2.3004 | 2.3004 | 3.3912 | 3.3912 | 4.3353 | 4.3353 | O3 | 1.3775 | 2.3004 | 2.2270 | 1.3849 | 2.2130 | 2.1075 | 3.2747 | O4 | 1.3775 | 2.3004 | 2.2270 | 2.2130 | 1.3849 | 3.2747 | 2.1075 | C5 | 2.2255 | 3.3912 | 1.3849 | 2.2130 | 1.3379 | 1.0725 | 2.2191 | C6 | 2.2255 | 3.3912 | 2.2130 | 1.3849 | 1.3379 | 2.2191 | 1.0725 | H7 | 3.2225 | 4.3353 | 2.1075 | 3.2747 | 1.0725 | 2.2191 | 2.8210 | H8 | 3.2225 | 4.3353 | 3.2747 | 2.1075 | 2.2191 | 1.0725 | 2.8210 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.343 | C1 | O4 | C6 | 107.343 | |
| O2 | C1 | O3 | 126.065 | O2 | C1 | O4 | 126.065 | |
| O3 | C1 | O4 | 107.869 | O3 | C5 | C6 | 108.723 | |
| O3 | C5 | H7 | 117.535 | O4 | C6 | C5 | 108.723 | |
| O4 | C6 | H8 | 117.535 | C5 | C6 | H8 | 133.742 | |
| C6 | C5 | H7 | 133.742 |