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 | -1057.161952 |
Energy at 298.15K | |
HF Energy | -1056.333569 |
Nuclear repulsion energy | 199.162817 |
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' | 1179 | 1142 | ||||
2 | A' | 620 | 600 | ||||
3 | A' | 470 | 455 | ||||
4 | A' | 282 | 273 | ||||
5 | A" | 924 | 896 | ||||
6 | A" | 380 | 369 |
A | B | C |
---|---|---|
0.24622 | 0.11003 | 0.07707 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.161 | 0.442 | 0.000 |
F2 | -0.715 | 1.442 | 0.000 |
Cl3 | 0.161 | -0.460 | 1.473 |
Cl4 | 0.161 | -0.460 | -1.473 |
C1 | F2 | Cl3 | Cl4 | |
---|---|---|---|---|
C1 | 1.3293 | 1.7271 | 1.7271 | F2 | 1.3293 | 2.5600 | 2.5600 | Cl3 | 1.7271 | 2.5600 | 2.9459 | Cl4 | 1.7271 | 2.5600 | 2.9459 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 113.129 | F2 | C1 | Cl4 | 113.129 | |
Cl3 | C1 | Cl4 | 117.044 |