Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -192.578852 |
Energy at 298.15K | -192.578109 |
HF Energy | -192.578852 |
Nuclear repulsion energy | 55.669079 |
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 | 2175 | 2095 | 6.58 | |||
2 | Σ | 943 | 908 | 99.03 | |||
3 | Π | 227 | 219 | 1.00 | |||
3 | Π | 227 | 219 | 1.00 |
B |
---|
0.35939 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.397 |
N2 | 0.000 | 0.000 | -0.214 |
F3 | 0.000 | 0.000 | 1.097 |
C1 | N2 | F3 | |
---|---|---|---|
C1 | 1.1834 | 2.4943 | N2 | 1.1834 | 1.3109 | F3 | 2.4943 | 1.3109 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | F3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.062 | |||
2 | N | 0.056 | |||
3 | F | -0.118 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.626 | 1.626 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 1.620 | 0.000 | 0.000 |
y | 0.000 | 1.620 | 0.000 |
z | 0.000 | 0.000 | 4.065 |
<r2> | 33.172 |
---|---|
(<r2>)1/2 | 5.759 |