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 | -593.986071 |
Energy at 298.15K | -593.985512 |
HF Energy | -593.735492 |
Nuclear repulsion energy | 79.482166 |
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' | 1240 | 1184 | 257.03 | |||
2 | A' | 614 | 586 | 181.15 | |||
3 | A' | 347 | 331 | 29.44 |
A | B | C |
---|---|---|
2.03627 | 0.18081 | 0.16606 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.021 | 0.000 |
F2 | 1.316 | 0.889 | 0.000 |
Cl3 | -0.697 | -0.831 | 0.000 |
C1 | F2 | Cl3 | |
---|---|---|---|
C1 | 1.3221 | 1.9782 | F2 | 1.3221 | 2.6473 | Cl3 | 1.9782 | 2.6473 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 104.923 |