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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -958.247375 |
Energy at 298.15K | -958.247838 |
HF Energy | -958.247375 |
Nuclear repulsion energy | 144.543818 |
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' | 767 | 767 | 96.00 | |||
2 | A' | 527 | 527 | 45.65 | |||
3 | A' | 250 | 250 | 1.51 |
A | B | C |
---|---|---|
0.69362 | 0.14911 | 0.12272 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.836 | 0.000 |
F2 | 1.614 | 0.439 | 0.000 |
Cl3 | -0.855 | -1.019 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6624 | 2.0425 | F2 | 1.6624 | 2.8672 | Cl3 | 2.0425 | 2.8672 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 100.909 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.236 | |||
2 | F | -0.382 | |||
3 | Cl | 0.146 |
x | y | z | Total | |
---|---|---|---|---|
-0.842 | 0.480 | 0.000 | 0.970 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 5.966 | 1.175 | 0.000 |
y | 1.175 | 6.688 | 0.000 |
z | 0.000 | 0.000 | 4.532 |
<r2> | 85.168 |
---|---|
(<r2>)1/2 | 9.229 |