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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 | -65.619892 |
| Energy at 298.15K | |
| HF Energy | -64.700334 |
| Nuclear repulsion energy | 118.463881 |
| 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 | 3349 | 3191 | 0.00 | |||
| 2 | A1 | 1869 | 1781 | 633.12 | |||
| 3 | A1 | 1630 | 1553 | 2.52 | |||
| 4 | A1 | 1199 | 1143 | 158.11 | |||
| 5 | A1 | 1116 | 1063 | 23.46 | |||
| 6 | A1 | 883 | 841 | 36.82 | |||
| 7 | A1 | 724 | 690 | 2.07 | |||
| 8 | A2 | 717 | 683 | 0.00 | |||
| 9 | A2 | 536 | 511 | 0.00 | |||
| 10 | B1 | 746 | 711 | 0.10 | |||
| 11 | B1 | 689 | 657 | 100.18 | |||
| 12 | B1 | 234 | 223 | 1.24 | |||
| 13 | B2 | 3326 | 3169 | 9.84 | |||
| 14 | B2 | 1364 | 1300 | 28.87 | |||
| 15 | B2 | 1104 | 1052 | 62.14 | |||
| 16 | B2 | 1054 | 1005 | 84.84 | |||
| 17 | B2 | 891 | 848 | 0.20 | |||
| 18 | B2 | 512 | 488 | 0.00 |
| A | B | C |
|---|---|---|
| 0.30491 | 0.13670 | 0.09439 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.789 |
| O2 | 0.000 | 0.000 | 1.996 |
| O3 | 0.000 | 1.123 | -0.023 |
| O4 | 0.000 | -1.123 | -0.023 |
| C5 | 0.000 | 0.674 | -1.342 |
| C6 | 0.000 | -0.674 | -1.342 |
| H7 | 0.000 | 1.424 | -2.118 |
| H8 | 0.000 | -1.424 | -2.118 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2076 | 1.3851 | 1.3851 | 2.2351 | 2.2351 | 3.2367 | 3.2367 | O2 | 1.2076 | 2.3101 | 2.3101 | 3.4061 | 3.4061 | 4.3536 | 4.3536 | O3 | 1.3851 | 2.3101 | 2.2450 | 1.3940 | 2.2288 | 2.1166 | 3.2978 | O4 | 1.3851 | 2.3101 | 2.2450 | 2.2288 | 1.3940 | 3.2978 | 2.1166 | C5 | 2.2351 | 3.4061 | 1.3940 | 2.2288 | 1.3472 | 1.0792 | 2.2366 | C6 | 2.2351 | 3.4061 | 2.2288 | 1.3940 | 1.3472 | 2.2366 | 1.0792 | H7 | 3.2367 | 4.3536 | 2.1166 | 3.2978 | 1.0792 | 2.2366 | 2.8487 | H8 | 3.2367 | 4.3536 | 3.2978 | 2.1166 | 2.2366 | 1.0792 | 2.8487 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.078 | C1 | O4 | C6 | 107.078 | |
| O2 | C1 | O3 | 125.864 | O2 | C1 | O4 | 125.864 | |
| O3 | C1 | O4 | 108.272 | O3 | C5 | C6 | 108.786 | |
| O3 | C5 | H7 | 117.135 | O4 | C6 | C5 | 108.786 | |
| O4 | C6 | H8 | 117.135 | C5 | C6 | H8 | 134.079 | |
| C6 | C5 | H7 | 134.079 |