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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 | -340.323213 |
| Energy at 298.15K | |
| HF Energy | -339.343128 |
| Nuclear repulsion energy | 227.587976 |
| 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 | 3374 | 3238 | ||||
| 2 | A1 | 1901 | 1824 | ||||
| 3 | A1 | 1676 | 1608 | ||||
| 4 | A1 | 1199 | 1150 | ||||
| 5 | A1 | 1121 | 1076 | ||||
| 6 | A1 | 889 | 853 | ||||
| 7 | A1 | 733 | 703 | ||||
| 8 | A2 | 744 | 714 | ||||
| 9 | A2 | 528 | 506 | ||||
| 10 | B1 | 748 | 718 | ||||
| 11 | B1 | 687 | 660 | ||||
| 12 | B1 | 224 | 215 | ||||
| 13 | B2 | 3350 | 3214 | ||||
| 14 | B2 | 1379 | 1323 | ||||
| 15 | B2 | 1099 | 1054 | ||||
| 16 | B2 | 1070 | 1027 | ||||
| 17 | B2 | 894 | 858 | ||||
| 18 | B2 | 516 | 495 |
| A | B | C |
|---|---|---|
| 0.30781 | 0.13741 | 0.09500 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.788 |
| O2 | 0.000 | 0.000 | 1.989 |
| O3 | 0.000 | 1.117 | -0.020 |
| O4 | 0.000 | -1.117 | -0.020 |
| C5 | 0.000 | 0.670 | -1.340 |
| C6 | 0.000 | -0.670 | -1.340 |
| H7 | 0.000 | 1.416 | -2.115 |
| H8 | 0.000 | -1.416 | -2.115 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2015 | 1.3790 | 1.3790 | 2.2312 | 2.2312 | 3.2295 | 3.2295 | O2 | 1.2015 | 2.2993 | 2.2993 | 3.3964 | 3.3964 | 4.3415 | 4.3415 | O3 | 1.3790 | 2.2993 | 2.2349 | 1.3938 | 2.2223 | 2.1158 | 3.2870 | O4 | 1.3790 | 2.2993 | 2.2349 | 2.2223 | 1.3938 | 3.2870 | 2.1158 | C5 | 2.2312 | 3.3964 | 1.3938 | 2.2223 | 1.3404 | 1.0750 | 2.2251 | C6 | 2.2312 | 3.3964 | 2.2223 | 1.3938 | 1.3404 | 2.2251 | 1.0750 | H7 | 3.2295 | 4.3415 | 2.1158 | 3.2870 | 1.0750 | 2.2251 | 2.8314 | H8 | 3.2295 | 4.3415 | 3.2870 | 2.1158 | 2.2251 | 1.0750 | 2.8314 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.153 | C1 | O4 | C6 | 107.153 | |
| O2 | C1 | O3 | 125.869 | O2 | C1 | O4 | 125.869 | |
| O3 | C1 | O4 | 108.261 | O3 | C5 | C6 | 108.716 | |
| O3 | C5 | H7 | 117.382 | O4 | C6 | C5 | 108.716 | |
| O4 | C6 | H8 | 117.382 | C5 | C6 | H8 | 133.902 | |
| C6 | C5 | H7 | 133.902 |