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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1157.085487 |
Energy at 298.15K | |
HF Energy | -1155.883621 |
Nuclear repulsion energy | 304.654266 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1132 | 1097 | ||||
2 | A1 | 676 | 656 | ||||
3 | A1 | 463 | 449 | ||||
4 | A1 | 263 | 255 | ||||
5 | A2 | 324 | 315 | ||||
6 | B1 | 929 | 901 | ||||
7 | B1 | 442 | 428 | ||||
8 | B2 | 1195 | 1159 | ||||
9 | B2 | 439 | 426 |
A | B | C |
---|---|---|
0.13739 | 0.08778 | 0.07428 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.338 |
F2 | 0.000 | 1.075 | 1.120 |
F3 | 0.000 | -1.075 | 1.120 |
Cl4 | 1.455 | 0.000 | -0.653 |
Cl5 | -1.455 | 0.000 | -0.653 |
C1 | F2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.3290 | 1.3290 | 1.7606 | 1.7606 | F2 | 1.3290 | 2.1495 | 2.5329 | 2.5329 | F3 | 1.3290 | 2.1495 | 2.5329 | 2.5329 | Cl4 | 1.7606 | 2.5329 | 2.5329 | 2.9109 | Cl5 | 1.7606 | 2.5329 | 2.5329 | 2.9109 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | F3 | 107.934 | F2 | C1 | Cl4 | 109.331 | |
F2 | C1 | Cl5 | 109.331 | F3 | C1 | Cl4 | 109.331 | |
F3 | C1 | Cl5 | 109.331 | Cl4 | C1 | Cl5 | 111.511 |