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 | -190.605645 |
Energy at 298.15K | -190.605409 |
HF Energy | -190.605645 |
Nuclear repulsion energy | 54.620066 |
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 | 2350 | 2307 | 44.58 | |||
2 | Σ | 1078 | 1059 | 31.68 | |||
3 | Π | 440 | 432 | 2.15 | |||
3 | Π | 440 | 432 | 2.15 |
B |
---|
0.34085 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.155 |
F2 | 0.000 | 0.000 | 1.136 |
N3 | 0.000 | 0.000 | -1.328 |
C1 | F2 | N3 | |
---|---|---|---|
C1 | 1.2903 | 1.1733 | F2 | 1.2903 | 2.4637 | N3 | 1.1733 | 2.4637 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | N3 | 180.000 |