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 | -597.262403 |
Energy at 298.15K | -597.262000 |
HF Energy | -596.759172 |
Nuclear repulsion energy | 85.194137 |
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' | 1160 | 1117 | ||||
2 | A' | 750 | 722 | ||||
3 | A' | 446 | 429 |
A | B | C |
---|---|---|
2.27547 | 0.21102 | 0.19311 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.905 | 0.000 |
F2 | 1.298 | 0.755 | 0.000 |
Cl3 | -0.687 | -0.719 | 0.000 |
C1 | F2 | Cl3 | |
---|---|---|---|
C1 | 1.3072 | 1.7640 | F2 | 1.3072 | 2.4731 | Cl3 | 1.7640 | 2.4731 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 106.318 |