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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 | -341.107486 |
| Energy at 298.15K | |
| HF Energy | -340.691746 |
| Nuclear repulsion energy | 229.611286 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | ?a | 895 | 895 | 0.00 | |||
| 2 | ?a | 894 | 894 | 39.19 | |||
| 3 | A1 | 3338 | 3338 | 0.67 | |||
| 4 | A1 | 1898 | 1898 | 685.00 | |||
| 5 | A1 | 1666 | 1666 | 5.13 | |||
| 6 | A1 | 1192 | 1192 | 136.76 | |||
| 7 | A1 | 1121 | 1121 | 39.34 | |||
| 8 | A1 | 742 | 742 | 3.36 | |||
| 9 | A2 | 846 | 846 | 0.00 | |||
| 10 | A2 | 583 | 583 | 0.00 | |||
| 11 | B1 | 786 | 786 | 0.12 | |||
| 12 | B1 | 731 | 731 | 87.69 | |||
| 13 | B1 | 244 | 244 | 0.56 | |||
| 14 | B2 | 3312 | 3312 | 10.66 | |||
| 15 | B2 | 1367 | 1367 | 23.38 | |||
| 16 | B2 | 1098 | 1098 | 96.33 | |||
| 17 | B2 | 1030 | 1030 | 38.12 | |||
| 18 | B2 | 524 | 524 | 0.02 |
| A | B | C |
|---|---|---|
| 0.31416 | 0.13960 | 0.09665 |
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 | 1.973 |
| O3 | 0.000 | 1.106 | -0.022 |
| O4 | 0.000 | -1.106 | -0.022 |
| C5 | 0.000 | 0.663 | -1.329 |
| C6 | 0.000 | -0.663 | -1.329 |
| H7 | 0.000 | 1.401 | -2.104 |
| H8 | 0.000 | -1.401 | -2.104 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1874 | 1.3694 | 1.3694 | 2.2156 | 2.2156 | 3.2115 | 3.2115 | O2 | 1.1874 | 2.2807 | 2.2807 | 3.3674 | 3.3674 | 4.3112 | 4.3112 | O3 | 1.3694 | 2.2807 | 2.2125 | 1.3800 | 2.1997 | 2.1034 | 3.2595 | O4 | 1.3694 | 2.2807 | 2.2125 | 2.1997 | 1.3800 | 3.2595 | 2.1034 | C5 | 2.2156 | 3.3674 | 1.3800 | 2.1997 | 1.3262 | 1.0707 | 2.2052 | C6 | 2.2156 | 3.3674 | 2.1997 | 1.3800 | 1.3262 | 2.2052 | 1.0707 | H7 | 3.2115 | 4.3112 | 2.1034 | 3.2595 | 1.0707 | 2.2052 | 2.8023 | H8 | 3.2115 | 4.3112 | 3.2595 | 2.1034 | 2.2052 | 1.0707 | 2.8023 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.383 | C1 | O4 | C6 | 107.383 | |
| O2 | C1 | O3 | 126.114 | O2 | C1 | O4 | 126.114 | |
| O3 | C1 | O4 | 107.772 | O3 | C5 | C6 | 108.731 | |
| O3 | C5 | H7 | 117.695 | O4 | C6 | C5 | 108.731 | |
| O4 | C6 | H8 | 117.695 | C5 | C6 | H8 | 133.574 | |
| C6 | C5 | H7 | 133.574 |