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 | -596.858258 |
Energy at 298.15K | -596.857725 |
HF Energy | -596.598530 |
Nuclear repulsion energy | 80.510277 |
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' | 1093 | 1049 | 263.14 | |||
2 | A' | 645 | 619 | 206.91 | |||
3 | A' | 373 | 358 | 17.20 |
A | B | C |
---|---|---|
2.00956 | 0.18867 | 0.17247 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.978 | 0.000 |
F2 | 1.353 | 0.813 | 0.000 |
Cl3 | -0.716 | -0.775 | 0.000 |
C1 | F2 | Cl3 | |
---|---|---|---|
C1 | 1.3627 | 1.8942 | F2 | 1.3627 | 2.6080 | Cl3 | 1.8942 | 2.6080 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 105.237 |