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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 | -337.965770 |
| Energy at 298.15K | |
| HF Energy | -337.430248 |
| Nuclear repulsion energy | 225.699231 |
| 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 | 3447 | 3211 | 0.84 | |||
| 2 | A1 | 1996 | 1859 | 535.21 | |||
| 3 | A1 | 1726 | 1608 | 0.06 | |||
| 4 | A1 | 1230 | 1146 | 62.70 | |||
| 5 | A1 | 1117 | 1041 | 105.21 | |||
| 6 | A1 | 886 | 826 | 28.30 | |||
| 7 | A1 | 759 | 707 | 4.93 | |||
| 8 | A2 | 928 | 865 | 0.00 | |||
| 9 | A2 | 576 | 537 | 0.00 | |||
| 10 | B1 | 822 | 766 | 15.05 | |||
| 11 | B1 | 766 | 713 | 111.32 | |||
| 12 | B1 | 236 | 220 | 4.08 | |||
| 13 | B2 | 3414 | 3181 | 8.71 | |||
| 14 | B2 | 1407 | 1311 | 8.20 | |||
| 15 | B2 | 1078 | 1005 | 113.16 | |||
| 16 | B2 | 1035 | 964 | 44.99 | |||
| 17 | B2 | 915 | 852 | 0.46 | |||
| 18 | B2 | 538 | 501 | 0.00 |
| A | B | C |
|---|---|---|
| 0.30656 | 0.13392 | 0.09321 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.813 |
| O2 | 0.000 | 0.000 | 2.007 |
| O3 | 0.000 | 1.125 | -0.019 |
| O4 | 0.000 | -1.125 | -0.019 |
| C5 | 0.000 | 0.662 | -1.362 |
| C6 | 0.000 | -0.662 | -1.362 |
| H7 | 0.000 | 1.398 | -2.136 |
| H8 | 0.000 | -1.398 | -2.136 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1936 | 1.3999 | 1.3999 | 2.2739 | 2.2739 | 3.2641 | 3.2641 | O2 | 1.1936 | 2.3177 | 2.3177 | 3.4334 | 3.4334 | 4.3726 | 4.3726 | O3 | 1.3999 | 2.3177 | 2.2509 | 1.4204 | 2.2359 | 2.1344 | 3.2941 | O4 | 1.3999 | 2.3177 | 2.2509 | 2.2359 | 1.4204 | 3.2941 | 2.1344 | C5 | 2.2739 | 3.4334 | 1.4204 | 2.2359 | 1.3246 | 1.0682 | 2.2013 | C6 | 2.2739 | 3.4334 | 2.2359 | 1.4204 | 1.3246 | 2.2013 | 1.0682 | H7 | 3.2641 | 4.3726 | 2.1344 | 3.2941 | 1.0682 | 2.2013 | 2.7969 | H8 | 3.2641 | 4.3726 | 3.2941 | 2.1344 | 2.2013 | 1.0682 | 2.7969 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.462 | C1 | O4 | C6 | 107.462 | |
| O2 | C1 | O3 | 126.491 | O2 | C1 | O4 | 126.491 | |
| O3 | C1 | O4 | 107.018 | O3 | C5 | C6 | 109.029 | |
| O3 | C5 | H7 | 117.409 | O4 | C6 | C5 | 109.029 | |
| O4 | C6 | H8 | 117.409 | C5 | C6 | H8 | 133.562 | |
| C6 | C5 | H7 | 133.562 |