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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 | -552.040363 |
| Energy at 298.15K | -552.041145 |
| HF Energy | -551.343317 |
| Nuclear repulsion energy | 92.198557 |
| 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' | 1029 | 977 | 35.40 | |||
| 2 | A' | 743 | 706 | 211.27 | |||
| 3 | A' | 470 | 446 | 10.28 |
| A | B | C |
|---|---|---|
| 2.23803 | 0.22602 | 0.20529 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.737 | 0.000 |
| S2 | -0.791 | -0.612 | 0.000 |
| F3 | 1.406 | 0.515 | 0.000 |
| N1 | S2 | F3 | |
|---|---|---|---|
| N1 | 1.5634 | 1.4233 | S2 | 1.5634 | 2.4688 | F3 | 1.4233 | 2.4688 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | N1 | F3 | 111.415 |