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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 | -340.305398 |
| Energy at 298.15K | |
| HF Energy | -339.359495 |
| Nuclear repulsion energy | 228.353794 |
| 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 | 3353 | 3217 | 0.05 | |||
| 2 | A1 | 1960 | 1881 | 618.53 | |||
| 3 | A1 | 1705 | 1636 | 4.04 | |||
| 4 | A1 | 1204 | 1155 | 164.44 | |||
| 5 | A1 | 1126 | 1081 | 11.37 | |||
| 6 | A1 | 906 | 869 | 33.02 | |||
| 7 | A1 | 744 | 714 | 2.97 | |||
| 8 | A2 | 811 | 778 | 0.00 | |||
| 9 | A2 | 567 | 544 | 0.00 | |||
| 10 | B1 | 793 | 761 | 6.21 | |||
| 11 | B1 | 724 | 695 | 76.34 | |||
| 12 | B1 | 234 | 224 | 1.32 | |||
| 13 | B2 | 3326 | 3191 | 8.34 | |||
| 14 | B2 | 1387 | 1331 | 46.36 | |||
| 15 | B2 | 1116 | 1071 | 121.99 | |||
| 16 | B2 | 1083 | 1039 | 3.97 | |||
| 17 | B2 | 908 | 871 | 1.08 | |||
| 18 | B2 | 533 | 511 | 0.02 |
| A | B | C |
|---|---|---|
| 0.30800 | 0.13902 | 0.09579 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.784 |
| O2 | 0.000 | 0.000 | 1.976 |
| O3 | 0.000 | 1.116 | -0.018 |
| O4 | 0.000 | -1.116 | -0.018 |
| C5 | 0.000 | 0.671 | -1.332 |
| C6 | 0.000 | -0.671 | -1.332 |
| H7 | 0.000 | 1.419 | -2.120 |
| H8 | 0.000 | -1.419 | -2.120 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1923 | 1.3740 | 1.3740 | 2.2196 | 2.2196 | 3.2322 | 3.2322 | O2 | 1.1923 | 2.2848 | 2.2848 | 3.3753 | 3.3753 | 4.3351 | 4.3351 | O3 | 1.3740 | 2.2848 | 2.2323 | 1.3875 | 2.2187 | 2.1243 | 3.2939 | O4 | 1.3740 | 2.2848 | 2.2323 | 2.2187 | 1.3875 | 3.2939 | 2.1243 | C5 | 2.2196 | 3.3753 | 1.3875 | 2.2187 | 1.3428 | 1.0866 | 2.2344 | C6 | 2.2196 | 3.3753 | 2.2187 | 1.3875 | 1.3428 | 2.2344 | 1.0866 | H7 | 3.2322 | 4.3351 | 2.1243 | 3.2939 | 1.0866 | 2.2344 | 2.8387 | H8 | 3.2322 | 4.3351 | 3.2939 | 2.1243 | 2.2344 | 1.0866 | 2.8387 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 106.979 | C1 | O4 | C6 | 106.979 | |
| O2 | C1 | O3 | 125.674 | O2 | C1 | O4 | 125.674 | |
| O3 | C1 | O4 | 108.652 | O3 | C5 | C6 | 108.695 | |
| O3 | C5 | H7 | 117.809 | O4 | C6 | C5 | 108.695 | |
| O4 | C6 | H8 | 117.809 | C5 | C6 | H8 | 133.496 | |
| C6 | C5 | H7 | 133.496 |