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 | -594.004920 |
Energy at 298.15K | -594.004334 |
HF Energy | -593.734449 |
Nuclear repulsion energy | 78.889049 |
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' | 1194 | 1157 | 237.31 | |||
2 | A' | 599 | 580 | 139.55 | |||
3 | A' | 335 | 324 | 19.49 |
A | B | C |
---|---|---|
1.99280 | 0.17837 | 0.16372 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.032 | 0.000 |
F2 | 1.324 | 0.894 | 0.000 |
Cl3 | -0.701 | -0.837 | 0.000 |
C1 | F2 | Cl3 | |
---|---|---|---|
C1 | 1.3312 | 1.9965 | F2 | 1.3312 | 2.6643 | Cl3 | 1.9965 | 2.6643 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 104.601 |