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 | -953.695357 |
Energy at 298.15K | -953.695780 |
HF Energy | -953.695357 |
Nuclear repulsion energy | 144.890267 |
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' | 799 | 771 | 54.12 | |||
2 | A' | 494 | 477 | 51.37 | |||
3 | A' | 237 | 229 | 2.19 |
A | B | C |
---|---|---|
0.73740 | 0.14634 | 0.12211 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.821 | 0.000 |
F2 | 1.609 | 0.492 | 0.000 |
Cl3 | -0.852 | -1.034 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6420 | 2.0411 | F2 | 1.6420 | 2.8953 | Cl3 | 2.0411 | 2.8953 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 103.109 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.407 | |||
2 | F | -0.264 | |||
3 | Cl | -0.143 |
x | y | z | Total | |
---|---|---|---|---|
-0.524 | 0.780 | 0.000 | 0.939 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 3.831 | 1.416 | 0.000 |
y | 1.416 | 4.788 | 0.000 |
z | 0.000 | 0.000 | 1.860 |
<r2> | 85.424 |
---|---|
(<r2>)1/2 | 9.243 |