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 | -551.854150 |
Energy at 298.15K | -551.854807 |
HF Energy | -551.315950 |
Nuclear repulsion energy | 96.501233 |
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' | 1318 | 1318 | ||||
2 | A' | 652 | 652 | ||||
3 | A' | 352 | 352 |
A | B | C |
---|---|---|
1.51730 | 0.27163 | 0.23039 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.450 | 0.000 |
N2 | 1.433 | 0.084 | 0.000 |
F3 | -1.115 | -0.866 | 0.000 |
S1 | N2 | F3 | |
---|---|---|---|
S1 | 1.4792 | 1.7250 | N2 | 1.4792 | 2.7192 | F3 | 1.7250 | 2.7192 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | F3 | 115.917 |