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 | -44.067513 |
Energy at 298.15K | -44.066989 |
HF Energy | -43.856627 |
Nuclear repulsion energy | 28.424643 |
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' | 962 | 930 | 302.06 | |||
2 | A' | 690 | 667 | 262.00 | |||
3 | A' | 382 | 369 | 9.48 |
A | B | C |
---|---|---|
1.95648 | 0.18893 | 0.17229 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.965 | 0.000 |
F2 | 1.388 | 0.776 | 0.000 |
Cl3 | -0.735 | -0.751 | 0.000 |
C1 | F2 | Cl3 | |
---|---|---|---|
C1 | 1.4013 | 1.8671 | F2 | 1.4013 | 2.6153 | Cl3 | 1.8671 | 2.6153 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 105.408 |