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 | -189.306036 |
Energy at 298.15K | -189.305588 |
HF Energy | -189.106780 |
Nuclear repulsion energy | 52.387713 |
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 | 2130 | 1857 | 0.01 | |||
2 | Σ | 1020 | 889 | 16.35 | |||
3 | Π | 386 | 336 | 3.12 | |||
3 | Π | 386 | 336 | 3.12 |
B |
---|
0.31370 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.152 |
F2 | 0.000 | 0.000 | 1.181 |
N3 | 0.000 | 0.000 | -1.388 |
C1 | F2 | N3 | |
---|---|---|---|
C1 | 1.3331 | 1.2363 | F2 | 1.3331 | 2.5694 | N3 | 1.2363 | 2.5694 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | N3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.196 | |||
2 | F | -0.041 | |||
3 | N | -0.155 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 35.448 |
---|---|
(<r2>)1/2 | 5.954 |