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 | -192.097420 |
Energy at 298.15K | -192.096557 |
HF Energy | -191.588647 |
Nuclear repulsion energy | 55.018688 |
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 | 2001 | 1931 | ||||
2 | Σ | 922 | 890 | ||||
3 | Π | 187 | 180 | ||||
3 | Π | 187 | 180 |
B |
---|
0.35096 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.419 |
N2 | 0.000 | 0.000 | -0.208 |
F3 | 0.000 | 0.000 | 1.107 |
C1 | N2 | F3 | |
---|---|---|---|
C1 | 1.2112 | 2.5262 | N2 | 1.2112 | 1.3151 | F3 | 2.5262 | 1.3151 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | F3 | 180.000 |