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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -635.180547 |
Energy at 298.15K | -635.181249 |
HF Energy | -635.180547 |
Nuclear repulsion energy | 101.119608 |
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' | 863 | 836 | 48.12 | |||
2 | A' | 697 | 675 | 37.93 | |||
3 | A' | 367 | 356 | 0.75 |
A | B | C |
---|---|---|
1.69362 | 0.20455 | 0.18250 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.754 | -0.693 | 0.000 |
O2 | 0.000 | 0.816 | 0.000 |
F3 | 1.424 | 0.585 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.6872 | 2.5255 | O2 | 1.6872 | 1.4429 | F3 | 2.5255 | 1.4429 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 107.323 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Cl | 0.148 | |||
2 | O | -0.044 | |||
3 | F | -0.104 |
x | y | z | Total | |
---|---|---|---|---|
-0.825 | -0.711 | 0.000 | 1.089 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 3.819 | 1.074 | 0.000 |
y | 1.074 | 3.288 | 0.000 |
z | 0.000 | 0.000 | 1.744 |
<r2> | 58.194 |
---|---|
(<r2>)1/2 | 7.628 |