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 | -597.215979 |
Energy at 298.15K | -597.215581 |
HF Energy | -596.725264 |
Nuclear repulsion energy | 85.000669 |
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' | 1127 | 1086 | 258.43 | |||
2 | A' | 767 | 739 | 251.85 | |||
3 | A' | 446 | 430 | 8.68 |
A | B | C |
---|---|---|
2.23850 | 0.21079 | 0.19265 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.905 | 0.000 |
F2 | 1.310 | 0.743 | 0.000 |
Cl3 | -0.694 | -0.713 | 0.000 |
C1 | F2 | Cl3 | |
---|---|---|---|
C1 | 1.3200 | 1.7605 | F2 | 1.3200 | 2.4765 | Cl3 | 1.7605 | 2.4765 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 106.132 |