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 | -540.199561 |
Energy at 298.15K | |
HF Energy | -539.669510 |
Nuclear repulsion energy | 104.225878 |
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 | 831 | 805 | 122.74 | |||
2 | A1 | 329 | 319 | 7.68 | |||
3 | B2 | 812 | 787 | 183.07 |
A | B | C |
---|---|---|
0.83794 | 0.29077 | 0.21586 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.592 |
F2 | 0.000 | 1.235 | -0.494 |
F3 | 0.000 | -1.235 | -0.494 |
P1 | F2 | F3 | |
---|---|---|---|
P1 | 1.6446 | 1.6446 | F2 | 1.6446 | 2.4705 | F3 | 1.6446 | 2.4705 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | P1 | F3 | 97.367 |