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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -45.463578 |
Energy at 298.15K | -45.463299 |
HF Energy | -44.998066 |
Nuclear repulsion energy | 31.434838 |
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' | 1976 | 1882 | 489.58 | |||
2 | A' | 1047 | 997 | 198.03 | |||
3 | A' | 610 | 582 | 9.11 |
A | B | C |
---|---|---|
6.16929 | 0.37091 | 0.34988 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.030 | -0.448 | 0.000 |
C2 | 0.000 | 0.427 | 0.000 |
O3 | 1.159 | 0.184 | 0.000 |
F1 | C2 | O3 | |
---|---|---|---|
F1 | 1.3518 | 2.2790 | C2 | 1.3518 | 1.1845 | O3 | 2.2790 | 1.1845 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | C2 | O3 | 127.810 |