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 | -1516.447734 |
Energy at 298.15K | -1516.448790 |
HF Energy | -1515.710797 |
Nuclear repulsion energy | 367.275885 |
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 | 1135 | 1060 | 183.74 | |||
2 | A1 | 552 | 515 | 2.64 | |||
3 | A1 | 369 | 345 | 0.00 | |||
4 | E | 893 | 834 | 274.36 | |||
4 | E | 893 | 834 | 274.36 | |||
5 | E | 409 | 382 | 0.21 | |||
5 | E | 409 | 382 | 0.21 | |||
6 | E | 259 | 242 | 0.02 | |||
6 | E | 259 | 242 | 0.02 |
A | B | C |
---|---|---|
0.08199 | 0.08199 | 0.05728 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.234 |
F2 | 0.000 | 0.000 | 1.587 |
Cl3 | 0.000 | 1.675 | -0.308 |
Cl4 | 1.451 | -0.837 | -0.308 |
Cl5 | -1.451 | -0.837 | -0.308 |
C1 | F2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.3539 | 1.7602 | 1.7602 | 1.7602 | F2 | 1.3539 | 2.5292 | 2.5292 | 2.5292 | Cl3 | 1.7602 | 2.5292 | 2.9011 | 2.9011 | Cl4 | 1.7602 | 2.5292 | 2.9011 | 2.9011 | Cl5 | 1.7602 | 2.5292 | 2.9011 | 2.9011 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 107.907 | F2 | C1 | Cl4 | 107.907 | |
F2 | C1 | Cl5 | 107.907 | Cl3 | C1 | Cl4 | 110.989 | |
Cl3 | C1 | Cl5 | 110.989 | Cl4 | C1 | Cl5 | 110.989 |