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 | -1156.735463 |
Energy at 298.15K | |
HF Energy | -1155.709584 |
Nuclear repulsion energy | 304.360030 |
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 | 1166 | 1166 | ||||
2 | A1 | 678 | 678 | ||||
3 | A1 | 463 | 463 | ||||
4 | A1 | 262 | 262 | ||||
5 | A2 | 325 | 325 | ||||
6 | B1 | 925 | 925 | ||||
7 | B1 | 442 | 442 | ||||
8 | B2 | 1253 | 1253 | ||||
9 | B2 | 438 | 438 |
A | B | C |
---|---|---|
0.13770 | 0.08731 | 0.07397 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.344 |
F2 | 0.000 | 1.074 | 1.117 |
F3 | 0.000 | -1.074 | 1.117 |
Cl4 | 1.461 | 0.000 | -0.652 |
Cl5 | -1.461 | 0.000 | -0.652 |
C1 | F2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.3230 | 1.3230 | 1.7686 | 1.7686 | F2 | 1.3230 | 2.1473 | 2.5336 | 2.5336 | F3 | 1.3230 | 2.1473 | 2.5336 | 2.5336 | Cl4 | 1.7686 | 2.5336 | 2.5336 | 2.9219 | Cl5 | 1.7686 | 2.5336 | 2.5336 | 2.9219 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | F3 | 108.492 | F2 | C1 | Cl4 | 109.227 | |
F2 | C1 | Cl5 | 109.227 | F3 | C1 | Cl4 | 109.227 | |
F3 | C1 | Cl5 | 109.227 | Cl4 | C1 | Cl5 | 111.390 |