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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -191.839629 |
Energy at 298.15K | -191.838354 |
HF Energy | -191.495771 |
Nuclear repulsion energy | 53.146682 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 1999 | 1926 | 35.66 | |||
2 | Σ | 769 | 741 | 59.73 | |||
3 | Π | 78 | 75 | 4.03 | |||
3 | Π | 78 | 75 | 4.03 |
B |
---|
0.32723 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.454 |
N2 | 0.000 | 0.000 | -0.240 |
F3 | 0.000 | 0.000 | 1.156 |
C1 | N2 | F3 | |
---|---|---|---|
C1 | 1.2138 | 2.6095 | N2 | 1.2138 | 1.3958 | F3 | 2.6095 | 1.3958 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | F3 | 180.000 |