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 | -249.471336 |
Energy at 298.15K | -249.472070 |
HF Energy | -248.894858 |
Nuclear repulsion energy |
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' | 1410 | 1333 | 102.01 | |||
2 | A' | 681 | 644 | 99.65 | |||
3 | A' | 439 | 415 | 27.54 |
A | B | C |
---|---|---|
2.55185 | 0.35043 | 0.30812 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.152 | 0.159 | 0.000 |
O2 | 0.000 | 0.571 | 0.000 |
F3 | -1.024 | -0.648 | 0.000 |
O1 | O2 | F3 | |
---|---|---|---|
O1 | 1.2233 | 2.3207 | O2 | 1.2233 | 1.5920 | F3 | 2.3207 | 1.5920 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | F3 | 110.356 |