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 | -709.524277 |
Energy at 298.15K | -709.525990 |
HF Energy | -708.479818 |
Nuclear repulsion energy | 191.930041 |
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' | 1128 | 1128 | ||||
2 | A' | 611 | 611 | ||||
3 | A' | 521 | 521 | ||||
4 | A' | 384 | 384 | ||||
5 | A" | 1296 | 1296 | ||||
6 | A" | 341 | 341 |
A | B | C |
---|---|---|
0.31321 | 0.26720 | 0.16272 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.343 | 0.155 | 0.000 |
F2 | -1.258 | 0.802 | 0.000 |
O3 | 0.343 | -0.615 | 1.214 |
O4 | 0.343 | -0.615 | -1.214 |
Cl1 | F2 | O3 | O4 | |
---|---|---|---|---|
Cl1 | 1.7269 | 1.4378 | 1.4378 | F2 | 1.7269 | 2.4590 | 2.4590 | O3 | 1.4378 | 2.4590 | 2.4285 | O4 | 1.4378 | 2.4590 | 2.4285 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Cl1 | O3 | 101.584 | F2 | Cl1 | O4 | 101.584 | |
O3 | Cl1 | O4 | 115.247 |