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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 | -229.194198 |
| Energy at 298.15K | -229.195027 |
| Nuclear repulsion energy | 64.554983 |
| 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' | 1876 | 1794 | 208.27 | |||
| 2 | A' | 766 | 733 | 148.00 | |||
| 3 | A' | 490 | 468 | 108.54 |
| A | B | C |
|---|---|---|
| 3.12399 | 0.38096 | 0.33955 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | -0.968 | -0.633 | 0.000 |
| N2 | 0.000 | 0.571 | 0.000 |
| O3 | 1.089 | 0.212 | 0.000 |
| F1 | N2 | O3 | |
|---|---|---|---|
| F1 | 1.5446 | 2.2242 | N2 | 1.5446 | 1.1468 | O3 | 2.2242 | 1.1468 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | N2 | O3 | 110.592 |