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 | -597.818123 |
Energy at 298.15K | |
HF Energy | -597.633498 |
Nuclear repulsion energy | 85.634472 |
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' | 1238 | 1238 | 231.43 | |||
2 | A' | 746 | 746 | 217.16 | |||
3 | A' | 444 | 444 | 18.64 |
A | B | C |
---|---|---|
2.31093 | 0.21270 | 0.19477 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.908 | 0.000 |
F2 | 1.279 | 0.765 | 0.000 |
Cl3 | -0.677 | -0.726 | 0.000 |
C1 | F2 | Cl3 | |
---|---|---|---|
C1 | 1.2872 | 1.7687 | F2 | 1.2872 | 2.4596 | Cl3 | 1.7687 | 2.4596 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 106.119 |