Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 2A" |
hartrees | |
---|---|
Energy at 0K | -249.429168 |
Energy at 298.15K | -249.429768 |
HF Energy | -248.870003 |
Nuclear repulsion energy | 67.413164 |
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' | 1859 | 1753 | 289.45 | |||
2 | A' | 611 | 576 | 25.93 | |||
3 | A' | 336 | 317 | 19.15 |
A | B | C |
---|---|---|
2.81302 | 0.32242 | 0.28927 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.135 | 0.223 | 0.000 |
O2 | 0.000 | 0.565 | 0.000 |
F3 | -1.009 | -0.700 | 0.000 |
O1 | O2 | F3 | |
---|---|---|---|
O1 | 1.1855 | 2.3340 | O2 | 1.1855 | 1.6175 | F3 | 2.3340 | 1.6175 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | F3 | 111.828 |
Electronic state