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 | -229.494632 |
Energy at 298.15K | |
HF Energy | -228.710212 |
Nuclear repulsion energy | 65.648287 |
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' | 1888 | 1820 | ||||
2 | A' | 777 | 749 | ||||
3 | A' | 528 | 509 |
A | B | C |
---|---|---|
3.16848 | 0.39703 | 0.35282 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -0.952 | -0.613 | 0.000 |
N2 | 0.000 | 0.565 | 0.000 |
O3 | 1.071 | 0.196 | 0.000 |
F1 | N2 | O3 | |
---|---|---|---|
F1 | 1.5146 | 2.1793 | N2 | 1.5146 | 1.1329 | O3 | 2.1793 | 1.1329 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | N2 | O3 | 109.967 |