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 | -250.009574 |
Energy at 298.15K | -250.010235 |
Nuclear repulsion energy | 64.731181 |
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' | 1204 | 1194 | 52.76 | |||
2 | A' | 658 | 653 | 56.01 | |||
3 | A' | 390 | 387 | 4.94 |
A | B | C |
---|---|---|
2.42814 | 0.31227 | 0.27668 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.217 | 0.187 | 0.000 |
O2 | 0.000 | 0.587 | 0.000 |
F3 | -1.082 | -0.688 | 0.000 |
O1 | O2 | F3 | |
---|---|---|---|
O1 | 1.2806 | 2.4593 | O2 | 1.2806 | 1.6716 | F3 | 2.4593 | 1.6716 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | F3 | 112.142 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | 0.035 | |||
2 | O | 0.127 | |||
3 | F | -0.162 |
x | y | z | Total | |
---|---|---|---|---|
0.877 | 0.817 | 0.000 | 1.199 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 39.095 |
---|---|
(<r2>)1/2 | 6.253 |