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 | -597.423282 |
Energy at 298.15K | -597.422909 |
HF Energy | -596.791683 |
Nuclear repulsion energy | 86.450778 |
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' | 1189 | 1129 | 259.05 | |||
2 | A' | 781 | 742 | 265.73 | |||
3 | A' | 464 | 440 | 11.71 |
A | B | C |
---|---|---|
2.35770 | 0.21702 | 0.19873 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.885 | 0.000 |
F2 | 1.286 | 0.740 | 0.000 |
Cl3 | -0.681 | -0.704 | 0.000 |
C1 | F2 | Cl3 | |
---|---|---|---|
C1 | 1.2946 | 1.7294 | F2 | 1.2946 | 2.4410 | Cl3 | 1.7294 | 2.4410 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 106.766 |