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 | -597.147300 |
Energy at 298.15K | -597.146910 |
HF Energy | -596.687921 |
Nuclear repulsion energy | 85.477772 |
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' | 1144 | 1144 | ||||
2 | A' | 787 | 787 | ||||
3 | A' | 450 | 450 |
A | B | C |
---|---|---|
2.24514 | 0.21375 | 0.19517 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.896 | 0.000 |
F2 | 1.313 | 0.725 | 0.000 |
Cl3 | -0.695 | -0.700 | 0.000 |
C1 | F2 | Cl3 | |
---|---|---|---|
C1 | 1.3238 | 1.7406 | F2 | 1.3238 | 2.4620 | Cl3 | 1.7406 | 2.4620 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 106.120 |