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 | -192.397708 |
Energy at 298.15K | -192.397524 |
HF Energy | -191.767141 |
Nuclear repulsion energy | 55.358559 |
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 | 2298 | 2181 | 78.08 | |||
2 | Σ | 1083 | 1028 | 58.75 | |||
3 | Π | 467 | 443 | 6.86 | |||
3 | Π | 467 | 443 | 6.86 |
B |
---|
0.35026 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.146 |
F2 | 0.000 | 0.000 | 1.118 |
N3 | 0.000 | 0.000 | -1.313 |
C1 | F2 | N3 | |
---|---|---|---|
C1 | 1.2641 | 1.1672 | F2 | 1.2641 | 2.4313 | N3 | 1.1672 | 2.4313 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | N3 | 180.000 |