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 | -552.558687 |
Energy at 298.15K | -552.559397 |
HF Energy | -552.318030 |
Nuclear repulsion energy | 91.699143 |
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' | 1071 | 1028 | 56.54 | |||
2 | A' | 619 | 594 | 290.48 | |||
3 | A' | 445 | 427 | 30.67 |
A | B | C |
---|---|---|
2.19843 | 0.22315 | 0.20258 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.731 | 0.000 |
S2 | -0.810 | -0.589 | 0.000 |
F3 | 1.439 | 0.479 | 0.000 |
N1 | S2 | F3 | |
---|---|---|---|
N1 | 1.5484 | 1.4612 | S2 | 1.5484 | 2.4897 | F3 | 1.4612 | 2.4897 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | F3 | 111.605 |