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 | -248.690460 |
Energy at 298.15K | -248.691224 |
Nuclear repulsion energy | 66.157501 |
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' | 1126 | 1086 | 8.55 | |||
2 | A' | 813 | 784 | 57.82 | |||
3 | A' | 438 | 422 | 3.54 |
A | B | C |
---|---|---|
2.27139 | 0.34513 | 0.29961 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.213 | 0.017 | 0.000 |
O2 | 0.000 | 0.579 | 0.000 |
F3 | -1.078 | -0.529 | 0.000 |
O1 | O2 | F3 | |
---|---|---|---|
O1 | 1.3368 | 2.3550 | O2 | 1.3368 | 1.5461 | F3 | 2.3550 | 1.5461 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | F3 | 109.341 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.003 | |||
2 | O | 0.107 | |||
3 | F | -0.104 |
x | y | z | Total | |
---|---|---|---|---|
0.367 | 0.408 | 0.000 | 0.549 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 2.969 | 0.368 | 0.000 |
y | 0.368 | 1.073 | 0.000 |
z | 0.000 | 0.000 | 0.334 |
<r2> | 36.523 |
---|---|
(<r2>)1/2 | 6.043 |