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 | C4V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1357.789845 |
Energy at 298.15K | |
HF Energy | -1357.789845 |
Nuclear repulsion energy | 634.430027 |
A | B | C |
---|---|---|
0.08806 | 0.05917 | 0.05917 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | -0.266 |
Cl2 | 0.000 | 0.000 | 1.823 |
F3 | 0.000 | 1.587 | -0.281 |
F4 | 1.587 | 0.000 | -0.281 |
F5 | 0.000 | -1.587 | -0.281 |
F6 | -1.587 | 0.000 | -0.281 |
F7 | 0.000 | 0.000 | -1.846 |
S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
S1 | 2.0886 | 1.5872 | 1.5872 | 1.5872 | 1.5872 | 1.5805 | Cl2 | 2.0886 | 2.6355 | 2.6355 | 2.6355 | 2.6355 | 3.6691 | F3 | 1.5872 | 2.6355 | 2.2445 | 3.1743 | 2.2445 | 2.2290 | F4 | 1.5872 | 2.6355 | 2.2445 | 2.2445 | 3.1743 | 2.2290 | F5 | 1.5872 | 2.6355 | 3.1743 | 2.2445 | 2.2445 | 2.2290 | F6 | 1.5872 | 2.6355 | 2.2445 | 3.1743 | 2.2445 | 2.2290 | F7 | 1.5805 | 3.6691 | 2.2290 | 2.2290 | 2.2290 | 2.2290 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | F3 | 90.554 | Cl2 | S1 | F4 | 90.554 | |
Cl2 | S1 | F5 | 90.554 | Cl2 | S1 | F6 | 90.554 | |
Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.995 | |
F3 | S1 | F5 | 178.893 | F3 | S1 | F6 | 89.995 | |
F3 | S1 | F7 | 89.446 | F4 | S1 | F5 | 89.995 | |
F4 | S1 | F6 | 178.893 | F4 | S1 | F7 | 89.446 | |
F5 | S1 | F6 | 89.995 | F5 | S1 | F7 | 89.446 | |
F6 | S1 | F7 | 89.446 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 1.059 | |||
2 | Cl | -0.102 | |||
3 | F | -0.193 | |||
4 | F | -0.193 | |||
5 | F | -0.193 | |||
6 | F | -0.193 | |||
7 | F | -0.186 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.426 | 0.426 | |
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> | 213.016 |
---|---|
(<r2>)1/2 | 14.595 |