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 | -833.380391 |
Energy at 298.15K | -833.382282 |
HF Energy | -832.298616 |
Nuclear repulsion energy | 283.223378 |
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' | 1148 | 1105 | ||||
2 | A' | 594 | 571 | ||||
3 | A' | 456 | 439 | ||||
4 | A' | 416 | 401 | ||||
5 | A' | 278 | 268 | ||||
6 | A' | 192 | 185 | ||||
7 | A" | 702 | 676 | ||||
8 | A" | 458 | 441 | ||||
9 | A" | 359 | 346 |
A | B | C |
---|---|---|
0.21066 | 0.12200 | 0.09455 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.300 | 0.038 | 0.000 |
O2 | 0.244 | -1.402 | 0.000 |
F3 | -1.272 | 0.702 | 0.000 |
F4 | 0.244 | 0.236 | 1.764 |
F5 | 0.244 | 0.236 | -1.764 |
Cl1 | O2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
Cl1 | 1.4409 | 1.7065 | 1.7758 | 1.7758 | O2 | 1.4409 | 2.5927 | 2.4066 | 2.4066 | F3 | 1.7065 | 2.5927 | 2.3719 | 2.3719 | F4 | 1.7758 | 2.4066 | 2.3719 | 3.5278 | F5 | 1.7758 | 2.4066 | 2.3719 | 3.5278 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Cl1 | F3 | 110.644 | O2 | Cl1 | F4 | 96.306 | |
O2 | Cl1 | F5 | 96.306 | F3 | Cl1 | F4 | 85.838 | |
F3 | Cl1 | F5 | 85.838 | F4 | Cl1 | F5 | 166.720 |