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 | -551.806712 |
Energy at 298.15K | -551.807462 |
HF Energy | -551.270442 |
Nuclear repulsion energy | 90.965161 |
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' | 1006 | 985 | ||||
2 | A' | 709 | 694 | ||||
3 | A' | 455 | 446 |
A | B | C |
---|---|---|
2.15588 | 0.22073 | 0.20023 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.751 | 0.000 |
S2 | -0.799 | -0.622 | 0.000 |
F3 | 1.421 | 0.521 | 0.000 |
N1 | S2 | F3 | |
---|---|---|---|
N1 | 1.5891 | 1.4396 | S2 | 1.5891 | 2.4973 | F3 | 1.4396 | 2.4973 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | F3 | 110.992 |