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 | -552.051782 |
Energy at 298.15K | -552.052616 |
HF Energy | -551.363595 |
Nuclear repulsion energy | 93.288508 |
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' | 1115 | 1060 | 52.61 | |||
2 | A' | 823 | 782 | 228.82 | |||
3 | A' | 485 | 461 | 4.35 |
A | B | C |
---|---|---|
2.31245 | 0.23089 | 0.20993 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.726 | 0.000 |
S2 | -0.781 | -0.608 | 0.000 |
F3 | 1.388 | 0.515 | 0.000 |
N1 | S2 | F3 | |
---|---|---|---|
N1 | 1.5457 | 1.4040 | S2 | 1.5457 | 2.4424 | F3 | 1.4040 | 2.4424 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | F3 | 111.700 |