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 | -596.873331 |
Energy at 298.15K | -596.872772 |
HF Energy | -596.621107 |
Nuclear repulsion energy | 80.029881 |
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' | 974 | 940 | 299.67 | |||
2 | A' | 648 | 626 | 231.94 | |||
3 | A' | 367 | 355 | 13.58 |
A | B | C |
---|---|---|
1.95650 | 0.18745 | 0.17106 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.974 | 0.000 |
F2 | 1.382 | 0.791 | 0.000 |
Cl3 | -0.731 | -0.762 | 0.000 |
C1 | F2 | Cl3 | |
---|---|---|---|
C1 | 1.3937 | 1.8837 | F2 | 1.3937 | 2.6225 | Cl3 | 1.8837 | 2.6225 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 105.315 |