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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -63.672450 |
Energy at 298.15K | -63.673248 |
HF Energy | -63.145142 |
Nuclear repulsion energy | 42.657465 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 955 | 906 | 10.14 | |||
2 | A1 | 458 | 435 | 0.57 | |||
3 | B2 | 894 | 849 | 60.75 |
A | B | C |
---|---|---|
1.88117 | 0.35460 | 0.29836 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.618 |
F2 | 0.000 | 1.119 | -0.275 |
F3 | 0.000 | -1.119 | -0.275 |
O1 | F2 | F3 | |
---|---|---|---|
O1 | 1.4308 | 1.4308 | F2 | 1.4308 | 2.2371 | F3 | 1.4308 | 2.2371 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | O1 | F3 | 102.843 |
Electronic state