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 | -229.396324 |
Energy at 298.15K | |
HF Energy | -228.709041 |
Nuclear repulsion energy | 66.683478 |
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' | 1898 | 1787 | 203.71 | |||
2 | A' | 844 | 794 | 208.67 | |||
3 | A' | 596 | 561 | 121.70 |
A | B | C |
---|---|---|
3.24103 | 0.41442 | 0.36744 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -0.948 | -0.564 | 0.000 |
N2 | 0.000 | 0.549 | 0.000 |
O3 | 1.066 | 0.154 | 0.000 |
F1 | N2 | O3 | |
---|---|---|---|
F1 | 1.4619 | 2.1385 | N2 | 1.4619 | 1.1370 | O3 | 2.1385 | 1.1370 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | N2 | O3 | 110.116 |