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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 | -340.303120 |
| Energy at 298.15K | |
| HF Energy | -339.335382 |
| Nuclear repulsion energy | 227.873009 |
| 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 | 3379 | 3205 | ||||
| 2 | A1 | 1943 | 1843 | ||||
| 3 | A1 | 1690 | 1603 | ||||
| 4 | A1 | 1207 | 1145 | ||||
| 5 | A1 | 1132 | 1074 | ||||
| 6 | A1 | 897 | 851 | ||||
| 7 | A1 | 735 | 697 | ||||
| 8 | A2 | 756 | 717 | ||||
| 9 | A2 | 540 | 512 | ||||
| 10 | B1 | 762 | 723 | ||||
| 11 | B1 | 697 | 661 | ||||
| 12 | B1 | 235 | 223 | ||||
| 13 | B2 | 3354 | 3181 | ||||
| 14 | B2 | 1392 | 1320 | ||||
| 15 | B2 | 1109 | 1052 | ||||
| 16 | B2 | 1077 | 1021 | ||||
| 17 | B2 | 898 | 852 | ||||
| 18 | B2 | 518 | 491 |
| A | B | C |
|---|---|---|
| 0.30842 | 0.13779 | 0.09524 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.787 |
| O2 | 0.000 | 0.000 | 1.986 |
| O3 | 0.000 | 1.117 | -0.021 |
| O4 | 0.000 | -1.117 | -0.021 |
| C5 | 0.000 | 0.669 | -1.338 |
| C6 | 0.000 | -0.669 | -1.338 |
| H7 | 0.000 | 1.413 | -2.114 |
| H8 | 0.000 | -1.413 | -2.114 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1991 | 1.3781 | 1.3781 | 2.2284 | 2.2284 | 3.2268 | 3.2268 | O2 | 1.1991 | 2.2966 | 2.2966 | 3.3913 | 3.3913 | 4.3367 | 4.3367 | O3 | 1.3781 | 2.2966 | 2.2331 | 1.3914 | 2.2193 | 2.1139 | 3.2833 | O4 | 1.3781 | 2.2966 | 2.2331 | 2.2193 | 1.3914 | 3.2833 | 2.1139 | C5 | 2.2284 | 3.3913 | 1.3914 | 2.2193 | 1.3387 | 1.0745 | 2.2222 | C6 | 2.2284 | 3.3913 | 2.2193 | 1.3914 | 1.3387 | 2.2222 | 1.0745 | H7 | 3.2268 | 4.3367 | 2.1139 | 3.2833 | 1.0745 | 2.2222 | 2.8265 | H8 | 3.2268 | 4.3367 | 3.2833 | 2.1139 | 2.2222 | 1.0745 | 2.8265 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.141 | C1 | O4 | C6 | 107.141 | |
| O2 | C1 | O3 | 125.888 | O2 | C1 | O4 | 125.888 | |
| O3 | C1 | O4 | 108.224 | O3 | C5 | C6 | 108.747 | |
| O3 | C5 | H7 | 117.441 | O4 | C6 | C5 | 108.747 | |
| O4 | C6 | H8 | 117.441 | C5 | C6 | H8 | 133.812 | |
| C6 | C5 | H7 | 133.812 |