Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -956.817037 |
Energy at 298.15K | -956.817558 |
HF Energy | -956.370561 |
Nuclear repulsion energy | 146.582347 |
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' | 832 | 781 | 83.38 | |||
2 | A' | 555 | 520 | 42.60 | |||
3 | A' | 270 | 254 | 3.25 |
A | B | C |
---|---|---|
0.70201 | 0.15440 | 0.12657 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.834 | 0.000 |
F2 | 1.580 | 0.423 | 0.000 |
Cl3 | -0.837 | -1.009 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6329 | 2.0244 | F2 | 1.6329 | 2.8098 | Cl3 | 2.0244 | 2.8098 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 99.845 |