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 | -212.209618 |
Energy at 298.15K | -212.209421 |
HF Energy | -212.209618 |
Nuclear repulsion energy | 61.784768 |
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' | 2136 | 2136 | 436.74 | |||
2 | A' | 1228 | 1228 | 234.46 | |||
3 | A' | 728 | 728 | 21.51 |
A | B | C |
---|---|---|
6.92373 | 0.40096 | 0.37902 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -0.994 | -0.418 | 0.000 |
C2 | 0.000 | 0.402 | 0.000 |
O3 | 1.118 | 0.169 | 0.000 |
F1 | C2 | O3 | |
---|---|---|---|
F1 | 1.2889 | 2.1927 | C2 | 1.2889 | 1.1423 | O3 | 2.1927 | 1.1423 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | C2 | O3 | 128.725 |