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 | -192.177835 |
Energy at 298.15K | -192.177596 |
HF Energy | -191.702785 |
Nuclear repulsion energy | 54.600850 |
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 | 2253 | 2146 | 63.20 | |||
2 | Σ | 1049 | 1000 | 61.17 | |||
3 | Π | 439 | 418 | 5.15 | |||
3 | Π | 439 | 418 | 5.15 |
B |
---|
0.34076 |
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 | 1.133 |
N3 | 0.000 | 0.000 | -1.332 |
C1 | F2 | N3 | |
---|---|---|---|
C1 | 1.2789 | 1.1864 | F2 | 1.2789 | 2.4653 | N3 | 1.1864 | 2.4653 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | N3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.327 | |||
2 | F | -0.118 | |||
3 | N | -0.209 |
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> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |