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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 | -552.242344 |
| Energy at 298.15K | -552.242997 |
| HF Energy | -551.415526 |
| Nuclear repulsion energy | 99.615644 |
| 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' | 1568 | 1568 | 48.08 | |||
| 2 | A' | 625 | 625 | 248.60 | |||
| 3 | A' | 353 | 353 | 19.29 |
| A | B | C |
|---|---|---|
| 1.78001 | 0.28152 | 0.24308 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.418 | 0.000 |
| N2 | 1.401 | 0.129 | 0.000 |
| F3 | -1.090 | -0.843 | 0.000 |
| S1 | N2 | F3 | |
|---|---|---|---|
| S1 | 1.4307 | 1.6666 | N2 | 1.4307 | 2.6742 | F3 | 1.6666 | 2.6742 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | F3 | 119.203 |