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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -175.152471 |
Energy at 298.15K | |
HF Energy | -174.742192 |
Nuclear repulsion energy | 33.000252 |
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' | 3754 | 3578 | ||||
2 | A' | 1360 | 1296 | ||||
3 | A' | 845 | 805 |
A | B | C |
---|---|---|
19.18497 | 0.87009 | 0.83234 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.054 | 0.724 | 0.000 |
H2 | -0.915 | 0.839 | 0.000 |
F3 | 0.054 | -0.737 | 0.000 |
O1 | H2 | F3 | |
---|---|---|---|
O1 | 0.9753 | 1.4607 | H2 | 0.9753 | 1.8493 | F3 | 1.4607 | 1.8493 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | O1 | F3 | 96.757 |