Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1516.467011 |
Energy at 298.15K | -1516.468006 |
HF Energy | -1515.710326 |
Nuclear repulsion energy |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1137 | 1094 | ||||
2 | A1 | 541 | 520 | ||||
3 | A1 | 361 | 348 | ||||
4 | E | 880 | 847 | ||||
4 | E | 880 | 847 | ||||
5 | E | 402 | 387 | ||||
5 | E | 402 | 387 | ||||
6 | E | 254 | 244 | ||||
6 | E | 254 | 244 |
A | B | C |
---|---|---|
0.08121 | 0.08121 | 0.05665 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.236 |
F2 | 0.000 | 0.000 | 1.592 |
Cl3 | 0.000 | 1.684 | -0.309 |
Cl4 | 1.459 | -0.842 | -0.309 |
Cl5 | -1.459 | -0.842 | -0.309 |
C1 | F2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.3556 | 1.7702 | 1.7702 | 1.7702 | F2 | 1.3556 | 2.5394 | 2.5394 | 2.5394 | Cl3 | 1.7702 | 2.5394 | 2.9172 | 2.9172 | Cl4 | 1.7702 | 2.5394 | 2.9172 | 2.9172 | Cl5 | 1.7702 | 2.5394 | 2.9172 | 2.9172 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 107.928 | F2 | C1 | Cl4 | 107.928 | |
F2 | C1 | Cl5 | 107.928 | Cl3 | C1 | Cl4 | 110.969 | |
Cl3 | C1 | Cl5 | 110.969 | Cl4 | C1 | Cl5 | 110.969 |