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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -834.433397 |
Energy at 298.15K | |
HF Energy | -833.458084 |
Nuclear repulsion energy | 292.029001 |
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' | 1849 | 1778 | ||||
2 | A' | 1372 | 1319 | ||||
3 | A' | 1243 | 1195 | ||||
4 | A' | 1074 | 1033 | ||||
5 | A' | 689 | 663 | ||||
6 | A' | 511 | 491 | ||||
7 | A' | 459 | 441 | ||||
8 | A' | 337 | 324 | ||||
9 | A' | 185 | 178 | ||||
10 | A" | 500 | 481 | ||||
11 | A" | 369 | 354 | ||||
12 | A" | 170 | 163 |
A | B | C |
---|---|---|
0.14729 | 0.07440 | 0.04943 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.675 | -0.681 | 0.000 |
C2 | 0.000 | 0.472 | 0.000 |
F3 | -2.002 | -0.745 | 0.000 |
F4 | -0.095 | -1.876 | 0.000 |
F5 | -0.673 | 1.638 | 0.000 |
Cl6 | 1.705 | 0.594 | 0.000 |
C1 | C2 | F3 | F4 | F5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3361 | 1.3285 | 1.3284 | 2.3184 | 2.7006 | C2 | 1.3361 | 2.3430 | 2.3498 | 1.3460 | 1.7097 | F3 | 1.3285 | 2.3430 | 2.2173 | 2.7280 | 3.9420 | F4 | 1.3284 | 2.3498 | 2.2173 | 3.5606 | 3.0567 | F5 | 2.3184 | 1.3460 | 2.7280 | 3.5606 | 2.5973 | Cl6 | 2.7006 | 1.7097 | 3.9420 | 3.0567 | 2.5973 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 119.628 | C1 | C2 | Cl6 | 124.461 | |
C2 | C1 | F3 | 123.120 | C2 | C1 | F4 | 123.747 | |
F3 | C1 | F4 | 113.134 | F5 | C2 | Cl6 | 115.911 |