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 | -192.044124 |
Energy at 298.15K | -192.043395 |
HF Energy | -191.583457 |
Nuclear repulsion energy | 55.132665 |
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 | 2112 | 1987 | 2.72 | |||
2 | Σ | 956 | 899 | 74.21 | |||
3 | Π | 231 | 217 | 0.65 | |||
3 | Π | 231 | 217 | 0.65 |
B |
---|
0.35250 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.411 |
N2 | 0.000 | 0.000 | -0.214 |
F3 | 0.000 | 0.000 | 1.108 |
C1 | N2 | F3 | |
---|---|---|---|
C1 | 1.1970 | 2.5189 | N2 | 1.1970 | 1.3219 | F3 | 2.5189 | 1.3219 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | F3 | 180.000 |