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 | -956.820734 |
Energy at 298.15K | -956.821246 |
HF Energy | -956.370375 |
Nuclear repulsion energy | 146.357659 |
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' | 824 | 768 | 82.64 | |||
2 | A' | 550 | 513 | 43.29 | |||
3 | A' | 268 | 250 | 3.12 |
A | B | C |
---|---|---|
0.70111 | 0.15381 | 0.12614 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.834 | 0.000 |
F2 | 1.584 | 0.425 | 0.000 |
Cl3 | -0.839 | -1.010 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6359 | 2.0265 | F2 | 1.6359 | 2.8160 | Cl3 | 2.0265 | 2.8160 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 99.959 |