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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 | -302.254509 |
| Energy at 298.15K | -302.256415 |
| HF Energy | -301.656355 |
| Nuclear repulsion energy | 113.972078 |
| 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 | 1071 | 1038 | ||||
| 2 | A1 | 719 | 697 | ||||
| 3 | A1 | 481 | 466 | ||||
| 4 | B1 | 615 | 596 | ||||
| 5 | B2 | 1603 | 1555 | ||||
| 6 | B2 | 439 | 426 |
| A | B | C |
|---|---|---|
| 0.38082 | 0.32353 | 0.17492 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | -0.209 |
| F2 | 0.000 | 0.000 | 1.384 |
| O3 | 0.000 | 1.176 | -0.687 |
| O4 | 0.000 | -1.176 | -0.687 |
| N1 | F2 | O3 | O4 | |
|---|---|---|---|---|
| N1 | 1.5929 | 1.2701 | 1.2701 | F2 | 1.5929 | 2.3824 | 2.3824 | O3 | 1.2701 | 2.3824 | 2.3527 | O4 | 1.2701 | 2.3824 | 2.3527 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | N1 | O3 | 112.151 | F2 | N1 | O4 | 112.151 | |
| O3 | N1 | O4 | 135.698 |