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 | -174.954364 |
Energy at 298.15K | |
HF Energy | -174.678332 |
Nuclear repulsion energy | 31.440833 |
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' | 3493 | 3366 | 10.04 | |||
2 | A' | 1267 | 1221 | 64.23 | |||
3 | A' | 809 | 779 | 0.07 |
A | B | C |
---|---|---|
18.54124 | 0.78096 | 0.74940 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.055 | 0.764 | 0.000 |
H2 | -0.930 | 0.884 | 0.000 |
F3 | 0.055 | -0.778 | 0.000 |
O1 | H2 | F3 | |
---|---|---|---|
O1 | 0.9923 | 1.5420 | H2 | 0.9923 | 1.9318 | F3 | 1.5420 | 1.9318 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | O1 | F3 | 96.937 |