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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 | -229.088986 |
| Energy at 298.15K | |
| HF Energy | -228.616567 |
| Nuclear repulsion energy | 66.864330 |
| 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' | 1967 | 1821 | 187.74 | |||
| 2 | A' | 899 | 832 | 232.44 | |||
| 3 | A' | 635 | 588 | 82.34 |
| A | B | C |
|---|---|---|
| 3.23199 | 0.41965 | 0.37142 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | -0.951 | -0.539 | 0.000 |
| N2 | 0.000 | 0.545 | 0.000 |
| O3 | 1.069 | 0.130 | 0.000 |
| F1 | N2 | O3 | |
|---|---|---|---|
| F1 | 1.4417 | 2.1281 | N2 | 1.4417 | 1.1470 | O3 | 2.1281 | 1.1470 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | N2 | O3 | 110.065 |
Electronic state