Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -597.196887 |
Energy at 298.15K | -597.196477 |
HF Energy | -596.711906 |
Nuclear repulsion energy | 84.682224 |
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' | 1163 | 1123 | ||||
2 | A' | 749 | 723 | ||||
3 | A' | 438 | 423 |
A | B | C |
---|---|---|
2.24567 | 0.20849 | 0.19078 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.913 | 0.000 |
F2 | 1.305 | 0.761 | 0.000 |
Cl3 | -0.691 | -0.725 | 0.000 |
C1 | F2 | Cl3 | |
---|---|---|---|
C1 | 1.3134 | 1.7771 | F2 | 1.3134 | 2.4874 | Cl3 | 1.7771 | 2.4874 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 106.224 |