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 | CS | 2A" |
hartrees | |
---|---|
Energy at 0K | -249.850478 |
Energy at 298.15K | -249.851460 |
HF Energy | -249.667547 |
Nuclear repulsion energy | 70.307881 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 1566 | 1486 | 526.86 | |||
2 | A' | 1365 | 1296 | 14.72 | |||
3 | A' | 586 | 557 | 3.41 |
A | B | C |
---|---|---|
2.67474 | 0.38224 | 0.33444 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.136 | 0.072 | 0.000 |
O2 | 0.000 | 0.541 | 0.000 |
F3 | -1.010 | -0.545 | 0.000 |
O1 | O2 | F3 | |
---|---|---|---|
O1 | 1.2291 | 2.2330 | O2 | 1.2291 | 1.4831 | F3 | 2.2330 | 1.4831 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | F3 | 110.484 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.007 | |||
2 | O | 0.191 | |||
3 | F | -0.184 |
x | y | z | |
---|---|---|---|
x | 3.025 | 0.432 | 0.000 |
y | 0.432 | 1.446 | 0.000 |
z | 0.000 | 0.000 | 0.828 |
<r2> | 33.830 |
---|---|
(<r2>)1/2 | 5.816 |