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 | -229.151289 |
Energy at 298.15K | |
HF Energy | -228.613330 |
Nuclear repulsion energy | 66.008653 |
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' | 1878 | 1783 | 170.27 | |||
2 | A' | 864 | 821 | 200.96 | |||
3 | A' | 601 | 571 | 67.45 |
A | B | C |
---|---|---|
3.14447 | 0.40850 | 0.36153 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -0.960 | -0.555 | 0.000 |
N2 | 0.000 | 0.554 | 0.000 |
O3 | 1.080 | 0.139 | 0.000 |
F1 | N2 | O3 | |
---|---|---|---|
F1 | 1.4669 | 2.1558 | N2 | 1.4669 | 1.1572 | O3 | 2.1558 | 1.1572 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | N2 | O3 | 109.912 |