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 | -833.238610 |
Energy at 298.15K | -833.240568 |
HF Energy | -832.216212 |
Nuclear repulsion energy | 282.564057 |
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' | 1123 | 1082 | ||||
2 | A' | 613 | 590 | ||||
3 | A' | 476 | 459 | ||||
4 | A' | 420 | 404 | ||||
5 | A' | 285 | 274 | ||||
6 | A' | 195 | 188 | ||||
7 | A" | 734 | 707 | ||||
8 | A" | 460 | 443 | ||||
9 | A" | 359 | 346 |
A | B | C |
---|---|---|
0.20752 | 0.12271 | 0.09453 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.301 | 0.046 | 0.000 |
O2 | 0.245 | -1.417 | 0.000 |
F3 | -1.277 | 0.713 | 0.000 |
F4 | 0.245 | 0.230 | 1.757 |
F5 | 0.245 | 0.230 | -1.757 |
Cl1 | O2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
Cl1 | 1.4639 | 1.7133 | 1.7671 | 1.7671 | O2 | 1.4639 | 2.6178 | 2.4082 | 2.4082 | F3 | 1.7133 | 2.6178 | 2.3736 | 2.3736 | F4 | 1.7671 | 2.4082 | 2.3736 | 3.5130 | F5 | 1.7671 | 2.4082 | 2.3736 | 3.5130 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Cl1 | F3 | 110.717 | O2 | Cl1 | F4 | 95.923 | |
O2 | Cl1 | F5 | 95.923 | F3 | Cl1 | F4 | 85.981 | |
F3 | Cl1 | F5 | 85.981 | F4 | Cl1 | F5 | 167.455 |