Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -1057.152952 |
Energy at 298.15K | |
HF Energy | -1056.326489 |
Nuclear repulsion energy | 199.777870 |
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' | 1189 | 1189 | ||||
2 | A' | 618 | 618 | ||||
3 | A' | 466 | 466 | ||||
4 | A' | 284 | 284 | ||||
5 | A" | 937 | 937 | ||||
6 | A" | 384 | 384 |
A | B | C |
---|---|---|
0.24768 | 0.11069 | 0.07750 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.159 | 0.435 | 0.000 |
F2 | -0.706 | 1.443 | 0.000 |
Cl3 | 0.159 | -0.459 | 1.469 |
Cl4 | 0.159 | -0.459 | -1.469 |
C1 | F2 | Cl3 | Cl4 | |
---|---|---|---|---|
C1 | 1.3282 | 1.7192 | 1.7192 | F2 | 1.3282 | 2.5536 | 2.5536 | Cl3 | 1.7192 | 2.5536 | 2.9376 | Cl4 | 1.7192 | 2.5536 | 2.9376 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 113.227 | F2 | C1 | Cl4 | 113.227 | |
Cl3 | C1 | Cl4 | 117.375 |