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 | -212.564981 |
Energy at 298.15K | -212.564718 |
HF Energy | -212.108922 |
Nuclear repulsion energy | 59.591750 |
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' | 2004 | 1876 | 356.19 | |||
2 | A' | 1095 | 1025 | 167.16 | |||
3 | A' | 627 | 587 | 8.20 |
A | B | C |
---|---|---|
6.27249 | 0.37435 | 0.35326 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.027 | -0.440 | 0.000 |
C2 | 0.000 | 0.423 | 0.000 |
O3 | 1.156 | 0.178 | 0.000 |
F1 | C2 | O3 | |
---|---|---|---|
F1 | 1.3414 | 2.2689 | C2 | 1.3414 | 1.1816 | O3 | 2.2689 | 1.1816 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | C2 | O3 | 128.009 |