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 | -634.315651 |
Energy at 298.15K | |
HF Energy | -633.676196 |
Nuclear repulsion energy | 104.143953 |
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' | 1034 | 1034 | 35.55 | |||
2 | A' | 823 | 823 | 0.31 | |||
3 | A' | 418 | 418 | 1.71 |
A | B | C |
---|---|---|
1.77675 | 0.21785 | 0.19406 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.726 | -0.681 | 0.000 |
O2 | 0.000 | 0.802 | 0.000 |
F3 | 1.371 | 0.573 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.6506 | 2.4435 | O2 | 1.6506 | 1.3902 | F3 | 2.4435 | 1.3902 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 106.631 |