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 | -956.919686 |
Energy at 298.15K | -956.920145 |
HF Energy | -956.415683 |
Nuclear repulsion energy | 144.048587 |
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' | 766 | 739 | ||||
2 | A' | 523 | 505 | ||||
3 | A' | 253 | 244 |
A | B | C |
---|---|---|
0.68546 | 0.14839 | 0.12199 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.843 | 0.000 |
F2 | 1.614 | 0.439 | 0.000 |
Cl3 | -0.855 | -1.026 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6642 | 2.0547 | F2 | 1.6642 | 2.8704 | Cl3 | 2.0547 | 2.8704 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 100.514 |