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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1516.863792 |
Energy at 298.15K | -1516.864806 |
HF Energy | -1515.882745 |
Nuclear repulsion energy | 367.666460 |
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 | 1120 | 1064 | 180.83 | |||
2 | A1 | 547 | 520 | 1.78 | |||
3 | A1 | 358 | 340 | 0.07 | |||
4 | E | 865 | 821 | 252.09 | |||
4 | E | 865 | 821 | 252.09 | |||
5 | E | 407 | 386 | 0.00 | |||
5 | E | 407 | 386 | 0.00 | |||
6 | E | 248 | 236 | 0.02 | |||
6 | E | 248 | 236 | 0.02 |
A | B | C |
---|---|---|
0.08209 | 0.08209 | 0.05751 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.258 |
F2 | 0.000 | 0.000 | 1.593 |
Cl3 | 0.000 | 1.670 | -0.311 |
Cl4 | 1.446 | -0.835 | -0.311 |
Cl5 | -1.446 | -0.835 | -0.311 |
C1 | F2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.3342 | 1.7642 | 1.7642 | 1.7642 | F2 | 1.3342 | 2.5324 | 2.5324 | 2.5324 | Cl3 | 1.7642 | 2.5324 | 2.8918 | 2.8918 | Cl4 | 1.7642 | 2.5324 | 2.8918 | 2.8918 | Cl5 | 1.7642 | 2.5324 | 2.8918 | 2.8918 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 108.848 | F2 | C1 | Cl4 | 108.848 | |
F2 | C1 | Cl5 | 108.848 | Cl3 | C1 | Cl4 | 110.088 | |
Cl3 | C1 | Cl5 | 110.088 | Cl4 | C1 | Cl5 | 110.088 |