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 | -552.034678 |
Energy at 298.15K | -552.035461 |
HF Energy | -551.346225 |
Nuclear repulsion energy | 92.146793 |
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' | 1051 | 1015 | ||||
2 | A' | 742 | 717 | ||||
3 | A' | 464 | 448 |
A | B | C |
---|---|---|
2.22532 | 0.22592 | 0.20510 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.736 | 0.000 |
S2 | -0.794 | -0.607 | 0.000 |
F3 | 1.411 | 0.507 | 0.000 |
N1 | S2 | F3 | |
---|---|---|---|
N1 | 1.5604 | 1.4296 | S2 | 1.5604 | 2.4702 | F3 | 1.4296 | 2.4702 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | F3 | 111.334 |