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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -229.252664 |
| Energy at 298.15K | |
| HF Energy | -228.678887 |
| Nuclear repulsion energy | 66.817803 |
| 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' | 1926 | 1840 | 197.78 | |||
| 2 | A' | 856 | 817 | 191.73 | |||
| 3 | A' | 589 | 563 | 124.02 |
| A | B | C |
|---|---|---|
| 3.24718 | 0.41694 | 0.36950 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | -0.948 | -0.556 | 0.000 |
| N2 | 0.000 | 0.547 | 0.000 |
| O3 | 1.066 | 0.147 | 0.000 |
| F1 | N2 | O3 | |
|---|---|---|---|
| F1 | 1.4542 | 2.1329 | N2 | 1.4542 | 1.1385 | O3 | 2.1329 | 1.1385 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | N2 | O3 | 110.112 |