| |
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 | -340.368297 |
| Energy at 298.15K | |
| HF Energy | -339.381729 |
| Nuclear repulsion energy | 227.844267 |
| 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 | 3350 | 3227 | 0.32 | |||
| 2 | A1 | 1912 | 1842 | 713.72 | |||
| 3 | A1 | 1694 | 1632 | 5.47 | |||
| 4 | A1 | 1190 | 1146 | 148.84 | |||
| 5 | A1 | 1117 | 1076 | 40.11 | |||
| 6 | A1 | 898 | 865 | 36.47 | |||
| 7 | A1 | 742 | 714 | 4.07 | |||
| 8 | A2 | 796 | 767 | 0.00 | |||
| 9 | A2 | 561 | 541 | 0.00 | |||
| 10 | B1 | 790 | 761 | 6.00 | |||
| 11 | B1 | 718 | 692 | 83.07 | |||
| 12 | B1 | 234 | 225 | 0.80 | |||
| 13 | B2 | 3323 | 3201 | 9.71 | |||
| 14 | B2 | 1369 | 1319 | 35.01 | |||
| 15 | B2 | 1105 | 1065 | 128.18 | |||
| 16 | B2 | 1070 | 1031 | 1.16 | |||
| 17 | B2 | 899 | 867 | 0.83 | |||
| 18 | B2 | 527 | 507 | 0.01 |
| A | B | C |
|---|---|---|
| 0.30807 | 0.13799 | 0.09530 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.786 |
| O2 | 0.000 | 0.000 | 1.982 |
| O3 | 0.000 | 1.116 | -0.016 |
| O4 | 0.000 | -1.116 | -0.016 |
| C5 | 0.000 | 0.671 | -1.339 |
| C6 | 0.000 | -0.671 | -1.339 |
| H7 | 0.000 | 1.420 | -2.124 |
| H8 | 0.000 | -1.420 | -2.124 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1956 | 1.3749 | 1.3749 | 2.2287 | 2.2287 | 3.2381 | 3.2381 | O2 | 1.1956 | 2.2891 | 2.2891 | 3.3879 | 3.3879 | 4.3444 | 4.3444 | O3 | 1.3749 | 2.2891 | 2.2320 | 1.3950 | 2.2232 | 2.1291 | 3.2971 | O4 | 1.3749 | 2.2891 | 2.2320 | 2.2232 | 1.3950 | 3.2971 | 2.1291 | C5 | 2.2287 | 3.3879 | 1.3950 | 2.2232 | 1.3425 | 1.0848 | 2.2336 | C6 | 2.2287 | 3.3879 | 2.2232 | 1.3950 | 1.3425 | 2.2336 | 1.0848 | H7 | 3.2381 | 4.3444 | 2.1291 | 3.2971 | 1.0848 | 2.2336 | 2.8396 | H8 | 3.2381 | 4.3444 | 3.2971 | 2.1291 | 2.2336 | 1.0848 | 2.8396 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.143 | C1 | O4 | C6 | 107.143 | |
| O2 | C1 | O3 | 125.735 | O2 | C1 | O4 | 125.735 | |
| O3 | C1 | O4 | 108.530 | O3 | C5 | C6 | 108.592 | |
| O3 | C5 | H7 | 117.774 | O4 | C6 | C5 | 108.592 | |
| O4 | C6 | H8 | 117.774 | C5 | C6 | H8 | 133.634 | |
| C6 | C5 | H7 | 133.634 |