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 | -212.681634 |
Energy at 298.15K | -212.681327 |
HF Energy | -212.136432 |
Nuclear repulsion energy | 58.992617 |
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' | 1897 | 1850 | ||||
2 | A' | 955 | 931 | ||||
3 | A' | 585 | 570 |
A | B | C |
---|---|---|
6.07249 | 0.36700 | 0.34608 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.032 | -0.463 | 0.000 |
C2 | 0.000 | 0.432 | 0.000 |
O3 | 1.161 | 0.196 | 0.000 |
F1 | C2 | O3 | |
---|---|---|---|
F1 | 1.3660 | 2.2904 | C2 | 1.3660 | 1.1849 | O3 | 2.2904 | 1.1849 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | C2 | O3 | 127.626 |