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 | -192.525226 |
Energy at 298.15K | -192.524527 |
HF Energy | -192.525226 |
Nuclear repulsion energy | 55.343504 |
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 | 2187 | 2097 | 4.82 | |||
2 | Σ | 953 | 913 | 88.98 | |||
3 | Π | 243 | 233 | 0.92 | |||
3 | Π | 243 | 233 | 0.92 |
B |
---|
0.35519 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.405 |
N2 | 0.000 | 0.000 | -0.215 |
F3 | 0.000 | 0.000 | 1.104 |
C1 | N2 | F3 | |
---|---|---|---|
C1 | 1.1895 | 2.5088 | N2 | 1.1895 | 1.3193 | F3 | 2.5088 | 1.3193 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | F3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.061 | |||
2 | N | 0.085 | |||
3 | F | -0.146 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.627 | 1.627 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 1.541 | 0.000 | 0.000 |
y | 0.000 | 1.541 | 0.000 |
z | 0.000 | 0.000 | 3.977 |
<r2> | 33.193 |
---|---|
(<r2>)1/2 | 5.761 |