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 | -634.366325 |
Energy at 298.15K | -634.367109 |
HF Energy | -633.668096 |
Nuclear repulsion energy | 102.580669 |
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' | 973 | 908 | 21.13 | |||
2 | A' | 762 | 712 | 2.62 | |||
3 | A' | 397 | 371 | 1.00 |
A | B | C |
---|---|---|
1.71131 | 0.21187 | 0.18853 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.735 | -0.693 | 0.000 |
O2 | 0.000 | 0.818 | 0.000 |
F3 | 1.388 | 0.581 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.6801 | 2.4764 | O2 | 1.6801 | 1.4084 | F3 | 2.4764 | 1.4084 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 106.268 |