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 | -597.158414 |
Energy at 298.15K | -597.158038 |
HF Energy | -596.712927 |
Nuclear repulsion energy | 85.475901 |
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' | 1212 | 1151 | 284.41 | |||
2 | A' | 781 | 742 | 254.57 | |||
3 | A' | 458 | 435 | 13.41 |
A | B | C |
---|---|---|
2.29981 | 0.21219 | 0.19427 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.900 | 0.000 |
F2 | 1.295 | 0.753 | 0.000 |
Cl3 | -0.686 | -0.717 | 0.000 |
C1 | F2 | Cl3 | |
---|---|---|---|
C1 | 1.3034 | 1.7565 | F2 | 1.3034 | 2.4667 | Cl3 | 1.7565 | 2.4667 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 106.501 |