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 | CS | 2A" |
hartrees | |
---|---|
Energy at 0K | -248.690452 |
Energy at 298.15K | -248.691211 |
Nuclear repulsion energy | 66.147864 |
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' | 1127 | 1084 | 8.75 | |||
2 | A' | 809 | 778 | 57.65 | |||
3 | A' | 437 | 420 | 3.57 |
A | B | C |
---|---|---|
2.27056 | 0.34500 | 0.29949 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.213 | 0.018 | 0.000 |
O2 | 0.000 | 0.579 | 0.000 |
F3 | -1.078 | -0.531 | 0.000 |
O1 | O2 | F3 | |
---|---|---|---|
O1 | 1.3363 | 2.3554 | O2 | 1.3363 | 1.5471 | F3 | 2.3554 | 1.5471 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | F3 | 109.329 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.003 | |||
2 | O | 0.107 | |||
3 | F | -0.104 |
x | y | z | Total | |
---|---|---|---|---|
0.370 | 0.411 | 0.000 | 0.553 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 2.970 | 0.371 | 0.000 |
y | 0.371 | 1.075 | 0.000 |
z | 0.000 | 0.000 | 0.334 |
<r2> | 36.533 |
---|---|
(<r2>)1/2 | 6.044 |