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 | -597.163718 |
Energy at 298.15K | -597.163347 |
HF Energy | -596.713177 |
Nuclear repulsion energy | 85.561452 |
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' | 1244 | 1179 | 302.61 | |||
2 | A' | 782 | 742 | 241.84 | |||
3 | A' | 460 | 436 | 12.02 |
A | B | C |
---|---|---|
2.30388 | 0.21254 | 0.19459 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.904 | 0.000 |
F2 | 1.288 | 0.758 | 0.000 |
Cl3 | -0.682 | -0.720 | 0.000 |
C1 | F2 | Cl3 | |
---|---|---|---|
C1 | 1.2962 | 1.7615 | F2 | 1.2962 | 2.4629 | Cl3 | 1.7615 | 2.4629 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 106.312 |