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 | -175.224421 |
Energy at 298.15K | |
HF Energy | -174.743073 |
Nuclear repulsion energy | 33.871884 |
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' | 3834 | 3610 | 38.51 | |||
2 | A' | 1450 | 1366 | 62.54 | |||
3 | A' | 983 | 926 | 2.35 |
A | B | C |
---|---|---|
19.82975 | 0.92088 | 0.88001 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.053 | 0.701 | 0.000 |
H2 | -0.901 | 0.842 | 0.000 |
F3 | 0.053 | -0.717 | 0.000 |
O1 | H2 | F3 | |
---|---|---|---|
O1 | 0.9644 | 1.4177 | H2 | 0.9644 | 1.8273 | F3 | 1.4177 | 1.8273 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | O1 | F3 | 98.397 |