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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -273.556981 |
Energy at 298.15K | -273.557978 |
Nuclear repulsion energy | 77.791769 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1223 | 1112 | 13.99 | |||
2 | A1 | 601 | 546 | 1.75 | |||
3 | B2 | 1216 | 1105 | 86.12 |
A | B | C |
---|---|---|
2.20673 | 0.40652 | 0.34328 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.570 |
F2 | 0.000 | 1.045 | -0.253 |
F3 | 0.000 | -1.045 | -0.253 |
O1 | F2 | F3 | |
---|---|---|---|
O1 | 1.3304 | 1.3304 | F2 | 1.3304 | 2.0894 | F3 | 1.3304 | 2.0894 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | O1 | F3 | 103.483 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | 0.298 | |||
2 | F | -0.149 | |||
3 | F | -0.149 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.292 | 0.292 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 1.143 | 0.000 | 0.000 |
y | 0.000 | 2.543 | 0.000 |
z | 0.000 | 0.000 | 1.646 |
<r2> | 32.520 |
---|---|
(<r2>)1/2 | 5.703 |