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 | -540.155871 |
Energy at 298.15K | |
HF Energy | -539.690132 |
Nuclear repulsion energy | 107.545660 |
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 | 882 | 816 | 139.00 | |||
2 | A1 | 374 | 346 | 14.99 | |||
3 | B2 | 864 | 799 | 191.98 |
A | B | C |
---|---|---|
0.91500 | 0.30523 | 0.22888 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.567 |
F2 | 0.000 | 1.206 | -0.472 |
F3 | 0.000 | -1.206 | -0.472 |
P1 | F2 | F3 | |
---|---|---|---|
P1 | 1.5916 | 1.5916 | F2 | 1.5916 | 2.4113 | F3 | 1.5916 | 2.4113 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | P1 | F3 | 98.487 |